N',N'-dibutyl-N-[(2-methylphenyl)methyl]propane-1,3-diamine;dihydrochloride

C19H36Cl2N2 — CID 17214735

IUPACN',N'-dibutyl-N-[(2-methylphenyl)methyl]propane-1,3-diamine;dihydrochloride
SMILESCCCCN(CCCC)CCCNCc1ccccc1C.Cl.Cl
InChIInChI=1S/C19H34N2.2ClH/c1-4-6-14-21(15-7-5-2)16-10-13-20-17-19-12-9-8-11-18(19)3;;/h8-9,11-12,20H,4-7,10,13-17H2,1-3H3;2*1H
InChIKeyFJVJNGBJNZCRIA-UHFFFAOYSA-N
MW363.42 g/mol
LogP5.22
Rot. Bonds12

About N',N'-dibutyl-N-[(2-methylphenyl)methyl]propane-1,3-diamine;dihydrochloride

N',N'-dibutyl-N-[(2-methylphenyl)methyl]propane-1,3-diamine;dihydrochloride (PubChem CID 17214735) has the molecular formula C19H36Cl2N2 and a molecular weight of 363.42 g/mol. Its IUPAC name is N',N'-dibutyl-N-[(2-methylphenyl)methyl]propane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN',N'-dibutyl-N-[(2-methylphenyl)methyl]propane-1,3-diamine;dihydrochloride
PubChem CID17214735
Molecular FormulaC19H36Cl2N2
Molecular Weight363.42 g/mol
Exact Mass362.23
IUPAC NameN',N'-dibutyl-N-[(2-methylphenyl)methyl]propane-1,3-diamine;dihydrochloride
SMILESCCCCN(CCCC)CCCNCc1ccccc1C.Cl.Cl
InChIInChI=1S/C19H34N2.2ClH/c1-4-6-14-21(15-7-5-2)16-10-13-20-17-19-12-9-8-11-18(19)3;;/h8-9,11-12,20H,4-7,10,13-17H2,1-3H3;2*1H
InChIKeyFJVJNGBJNZCRIA-UHFFFAOYSA-N
XLogP5.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.42
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methylphenyl)methyl]dodecan-1-amine
CID 60663920
N',N'-dibutyl-N-[(2-methoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214523
N',N'-dibutyl-N-[(2,3-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214645
N-ethyl-N-[3-[(2-methylphenyl)methylamino]propyl]methanesulfonamide
CID 54903438
N-[(2-methylphenyl)methyl]ethanamine;hydrochloride
CID 17293898
3-ethyl-N-[(2-methylphenyl)methyl]heptan-1-amine
CID 142055976
5-iodo-N-[(2-methylphenyl)methyl]pentan-1-amine
CID 107320214
N-[[2-[(heptylamino)methyl]phenyl]methyl]heptan-1-amine
CID 14801566
2-(butylaminomethyl)-6-methylphenol
CID 82669937
3-[(2-methylphenyl)methylamino]-N,N-dipropylpropanamide
CID 109019300
N-[(3-bromophenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride
CID 17214537
N',N'-dibutyl-N-[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214463

Frequently Asked Questions

What is the IUPAC name of N',N'-dibutyl-N-[(2-methylphenyl)methyl]propane-1,3-diamine;dihydrochloride?
The IUPAC name of N',N'-dibutyl-N-[(2-methylphenyl)methyl]propane-1,3-diamine;dihydrochloride (CID 17214735) is N',N'-dibutyl-N-[(2-methylphenyl)methyl]propane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N',N'-dibutyl-N-[(2-methylphenyl)methyl]propane-1,3-diamine;dihydrochloride?
The canonical SMILES for N',N'-dibutyl-N-[(2-methylphenyl)methyl]propane-1,3-diamine;dihydrochloride is CCCCN(CCCC)CCCNCc1ccccc1C.Cl.Cl.
What is the InChIKey of N',N'-dibutyl-N-[(2-methylphenyl)methyl]propane-1,3-diamine;dihydrochloride?
The InChIKey is FJVJNGBJNZCRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2.2ClH/c1-4-6-14-21(15-7-5-2)16-10-13-20-17-19-12-9-8-11-18(19)3;;/h8-9,11-12,20H,4-7,10,13-17H2,1-3H3;2*1H.
What are the key properties of N',N'-dibutyl-N-[(2-methylphenyl)methyl]propane-1,3-diamine;dihydrochloride?
N',N'-dibutyl-N-[(2-methylphenyl)methyl]propane-1,3-diamine;dihydrochloride has a molecular weight of 363.42 g/mol, XLogP of 5.22, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dibutyl-N-[(2-methylphenyl)methyl]propane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17214735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).