N,N'-dihexyl-1,2-bis(4-methoxyphenyl)ethane-1,2-diamine;hydrochloride

C28H45ClN2O2 — CID 45262997

IUPACN,N'-dihexyl-1,2-bis(4-methoxyphenyl)ethane-1,2-diamine;hydrochloride
SMILESCCCCCCNC(c1ccc(OC)cc1)C(NCCCCCC)c1ccc(OC)cc1.Cl
InChIInChI=1S/C28H44N2O2.ClH/c1-5-7-9-11-21-29-27(23-13-17-25(31-3)18-14-23)28(30-22-12-10-8-6-2)24-15-19-26(32-4)20-16-24;/h13-20,27-30H,5-12,21-22H2,1-4H3;1H
InChIKeyPEJZACCWOKBEBH-UHFFFAOYSA-N
MW477.13 g/mol
LogP7.25
Rot. Bonds17

About N,N'-dihexyl-1,2-bis(4-methoxyphenyl)ethane-1,2-diamine;hydrochloride

N,N'-dihexyl-1,2-bis(4-methoxyphenyl)ethane-1,2-diamine;hydrochloride (PubChem CID 45262997) has the molecular formula C28H45ClN2O2 and a molecular weight of 477.13 g/mol. Its IUPAC name is N,N'-dihexyl-1,2-bis(4-methoxyphenyl)ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN,N'-dihexyl-1,2-bis(4-methoxyphenyl)ethane-1,2-diamine;hydrochloride
PubChem CID45262997
Molecular FormulaC28H45ClN2O2
Molecular Weight477.13 g/mol
Exact Mass476.32
IUPAC NameN,N'-dihexyl-1,2-bis(4-methoxyphenyl)ethane-1,2-diamine;hydrochloride
SMILESCCCCCCNC(c1ccc(OC)cc1)C(NCCCCCC)c1ccc(OC)cc1.Cl
InChIInChI=1S/C28H44N2O2.ClH/c1-5-7-9-11-21-29-27(23-13-17-25(31-3)18-14-23)28(30-22-12-10-8-6-2)24-15-19-26(32-4)20-16-24;/h13-20,27-30H,5-12,21-22H2,1-4H3;1H
InChIKeyPEJZACCWOKBEBH-UHFFFAOYSA-N
XLogP7.25
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.13
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 82313925
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1-(4-methoxyphenyl)-2-(3-methylbutan-2-ylsulfanyl)-N-propylpropan-1-amine
CID 107763220
N'-decyl-1-(4-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 159053593
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CID 168813672
1-methoxy-4-[1-(4-methoxyphenyl)octyl]benzene
CID 10520209
1-methoxy-4-[1-(4-methoxyphenyl)heptyl]benzene
CID 57185259
N-ethyl-1-(4-methoxyphenyl)-2-propylpentan-1-amine
CID 82985129
2-methoxy-1-(4-methoxyphenyl)-N-propylpentan-1-amine
CID 116719309
3-butoxy-N-[1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 115704468
2-(butylamino)-1-(4-methoxyphenyl)propan-1-ol
CID 82313866

Frequently Asked Questions

What is the IUPAC name of N,N'-dihexyl-1,2-bis(4-methoxyphenyl)ethane-1,2-diamine;hydrochloride?
The IUPAC name of N,N'-dihexyl-1,2-bis(4-methoxyphenyl)ethane-1,2-diamine;hydrochloride (CID 45262997) is N,N'-dihexyl-1,2-bis(4-methoxyphenyl)ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N,N'-dihexyl-1,2-bis(4-methoxyphenyl)ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N,N'-dihexyl-1,2-bis(4-methoxyphenyl)ethane-1,2-diamine;hydrochloride is CCCCCCNC(c1ccc(OC)cc1)C(NCCCCCC)c1ccc(OC)cc1.Cl.
What is the InChIKey of N,N'-dihexyl-1,2-bis(4-methoxyphenyl)ethane-1,2-diamine;hydrochloride?
The InChIKey is PEJZACCWOKBEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O2.ClH/c1-5-7-9-11-21-29-27(23-13-17-25(31-3)18-14-23)28(30-22-12-10-8-6-2)24-15-19-26(32-4)20-16-24;/h13-20,27-30H,5-12,21-22H2,1-4H3;1H.
What are the key properties of N,N'-dihexyl-1,2-bis(4-methoxyphenyl)ethane-1,2-diamine;hydrochloride?
N,N'-dihexyl-1,2-bis(4-methoxyphenyl)ethane-1,2-diamine;hydrochloride has a molecular weight of 477.13 g/mol, XLogP of 7.25, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dihexyl-1,2-bis(4-methoxyphenyl)ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 45262997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).