N-[3-(2-methylpropylamino)propyl]-N'-[[3-[[4-[3-(2-methylpropylamino)propylamino]butylamino]methyl]-5-phenylphenyl]methyl]butane-1,4-diamine;hydrochloride

C36H65ClN6 — CID 175763689

IUPACN-[3-(2-methylpropylamino)propyl]-N'-[[3-[[4-[3-(2-methylpropylamino)propylamino]butylamino]methyl]-5-phenylphenyl]methyl]butane-1,4-diamine;hydrochloride
SMILESCC(C)CNCCCNCCCCNCc1cc(CNCCCCNCCCNCC(C)C)cc(-c2ccccc2)c1.Cl
InChIInChI=1S/C36H64N6.ClH/c1-31(2)27-39-22-12-20-37-16-8-10-18-41-29-33-24-34(26-36(25-33)35-14-6-5-7-15-35)30-42-19-11-9-17-38-21-13-23-40-28-32(3)4;/h5-7,14-15,24-26,31-32,37-42H,8-13,16-23,27-30H2,1-4H3;1H
InChIKeyVNPCTVLOPXLHLW-UHFFFAOYSA-N
MW617.41 g/mol
LogP5.97
Rot. Bonds27

About N-[3-(2-methylpropylamino)propyl]-N'-[[3-[[4-[3-(2-methylpropylamino)propylamino]butylamino]methyl]-5-phenylphenyl]methyl]butane-1,4-diamine;hydrochloride

N-[3-(2-methylpropylamino)propyl]-N'-[[3-[[4-[3-(2-methylpropylamino)propylamino]butylamino]methyl]-5-phenylphenyl]methyl]butane-1,4-diamine;hydrochloride (PubChem CID 175763689) has the molecular formula C36H65ClN6 and a molecular weight of 617.41 g/mol. Its IUPAC name is N-[3-(2-methylpropylamino)propyl]-N'-[[3-[[4-[3-(2-methylpropylamino)propylamino]butylamino]methyl]-5-phenylphenyl]methyl]butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound NameN-[3-(2-methylpropylamino)propyl]-N'-[[3-[[4-[3-(2-methylpropylamino)propylamino]butylamino]methyl]-5-phenylphenyl]methyl]butane-1,4-diamine;hydrochloride
PubChem CID175763689
Molecular FormulaC36H65ClN6
Molecular Weight617.41 g/mol
Exact Mass616.50
IUPAC NameN-[3-(2-methylpropylamino)propyl]-N'-[[3-[[4-[3-(2-methylpropylamino)propylamino]butylamino]methyl]-5-phenylphenyl]methyl]butane-1,4-diamine;hydrochloride
SMILESCC(C)CNCCCNCCCCNCc1cc(CNCCCCNCCCNCC(C)C)cc(-c2ccccc2)c1.Cl
InChIInChI=1S/C36H64N6.ClH/c1-31(2)27-39-22-12-20-37-16-8-10-18-41-29-33-24-34(26-36(25-33)35-14-6-5-7-15-35)30-42-19-11-9-17-38-21-13-23-40-28-32(3)4;/h5-7,14-15,24-26,31-32,37-42H,8-13,16-23,27-30H2,1-4H3;1H
InChIKeyVNPCTVLOPXLHLW-UHFFFAOYSA-N
XLogP5.97
TPSA72.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.41
LogP ≤ 55.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-methylpropylamino)propyl]-N'-[[3-[2-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine;hydrochloride
CID 175785553
N-[3-(2-methylpropylamino)propyl]-N'-[[4-[3-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine
CID 142450447
N'-[3-[[3-[[3-(3-aminopropylamino)propylamino]methyl]-5-phenylphenyl]methylamino]propyl]propane-1,3-diamine;hydrochloride
CID 131737047
N'-[[4-[3-tert-butyl-5-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]-N-[3-(2-methylpropylamino)propyl]propane-1,3-diamine;hydrochloride
CID 175746815
2-methyl-N-[3-(4-phenylphenyl)propyl]propan-1-amine
CID 65454764
N-[3-(2-methylpropylamino)propyl]-N'-[[3-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]-4-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine
CID 146319475
N-[3-(2-methylpropylamino)propyl]-N'-[[4-[6-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]pyrimidin-4-yl]phenyl]methyl]propane-1,3-diamine;hydrochloride
CID 175746821
N,N'-bis[(4-phenylphenyl)methyl]butane-1,4-diamine
CID 10273675
3-methyl-N-[(4-phenylphenyl)methyl]butan-1-amine;hydrochloride
CID 17206786
N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride
CID 72715173
N-[(3-phenylphenyl)methyl]butan-1-amine
CID 143730609
N-benzyl-2-methylpropan-1-amine;ethane
CID 142079167

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpropylamino)propyl]-N'-[[3-[[4-[3-(2-methylpropylamino)propylamino]butylamino]methyl]-5-phenylphenyl]methyl]butane-1,4-diamine;hydrochloride?
The IUPAC name of N-[3-(2-methylpropylamino)propyl]-N'-[[3-[[4-[3-(2-methylpropylamino)propylamino]butylamino]methyl]-5-phenylphenyl]methyl]butane-1,4-diamine;hydrochloride (CID 175763689) is N-[3-(2-methylpropylamino)propyl]-N'-[[3-[[4-[3-(2-methylpropylamino)propylamino]butylamino]methyl]-5-phenylphenyl]methyl]butane-1,4-diamine;hydrochloride.
What is the SMILES notation for N-[3-(2-methylpropylamino)propyl]-N'-[[3-[[4-[3-(2-methylpropylamino)propylamino]butylamino]methyl]-5-phenylphenyl]methyl]butane-1,4-diamine;hydrochloride?
The canonical SMILES for N-[3-(2-methylpropylamino)propyl]-N'-[[3-[[4-[3-(2-methylpropylamino)propylamino]butylamino]methyl]-5-phenylphenyl]methyl]butane-1,4-diamine;hydrochloride is CC(C)CNCCCNCCCCNCc1cc(CNCCCCNCCCNCC(C)C)cc(-c2ccccc2)c1.Cl.
What is the InChIKey of N-[3-(2-methylpropylamino)propyl]-N'-[[3-[[4-[3-(2-methylpropylamino)propylamino]butylamino]methyl]-5-phenylphenyl]methyl]butane-1,4-diamine;hydrochloride?
The InChIKey is VNPCTVLOPXLHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64N6.ClH/c1-31(2)27-39-22-12-20-37-16-8-10-18-41-29-33-24-34(26-36(25-33)35-14-6-5-7-15-35)30-42-19-11-9-17-38-21-13-23-40-28-32(3)4;/h5-7,14-15,24-26,31-32,37-42H,8-13,16-23,27-30H2,1-4H3;1H.
What are the key properties of N-[3-(2-methylpropylamino)propyl]-N'-[[3-[[4-[3-(2-methylpropylamino)propylamino]butylamino]methyl]-5-phenylphenyl]methyl]butane-1,4-diamine;hydrochloride?
N-[3-(2-methylpropylamino)propyl]-N'-[[3-[[4-[3-(2-methylpropylamino)propylamino]butylamino]methyl]-5-phenylphenyl]methyl]butane-1,4-diamine;hydrochloride has a molecular weight of 617.41 g/mol, XLogP of 5.97, 27 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpropylamino)propyl]-N'-[[3-[[4-[3-(2-methylpropylamino)propylamino]butylamino]methyl]-5-phenylphenyl]methyl]butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 175763689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).