N'-butyl-N'-heptyl-N-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine

C27H42N2O — CID 142139849

IUPACN'-butyl-N'-heptyl-N-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
SMILESCCCCCCCN(CCCC)CCNCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C27H42N2O/c1-3-5-7-8-12-21-29(20-6-4-2)22-19-28-23-25-15-17-27(18-16-25)30-24-26-13-10-9-11-14-26/h9-11,13-18,28H,3-8,12,19-24H2,1-2H3
InChIKeyPATMLFSFGJHZQV-UHFFFAOYSA-N
MW410.65 g/mol
LogP6.43
Rot. Bonds17

About N'-butyl-N'-heptyl-N-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine

N'-butyl-N'-heptyl-N-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine (PubChem CID 142139849) has the molecular formula C27H42N2O and a molecular weight of 410.65 g/mol. Its IUPAC name is N'-butyl-N'-heptyl-N-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-butyl-N'-heptyl-N-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
PubChem CID142139849
Molecular FormulaC27H42N2O
Molecular Weight410.65 g/mol
Exact Mass410.33
IUPAC NameN'-butyl-N'-heptyl-N-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
SMILESCCCCCCCN(CCCC)CCNCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C27H42N2O/c1-3-5-7-8-12-21-29(20-6-4-2)22-19-28-23-25-15-17-27(18-16-25)30-24-26-13-10-9-11-14-26/h9-11,13-18,28H,3-8,12,19-24H2,1-2H3
InChIKeyPATMLFSFGJHZQV-UHFFFAOYSA-N
XLogP6.43
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N',N'-dibutyl-N-[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214463
N-[(4-phenylmethoxyphenyl)methyl]octan-1-amine;hydrochloride
CID 17331183
N',N'-dibutyl-N-[(4-phenoxyphenyl)methyl]ethane-1,2-diamine;ethane
CID 142139819
N',N'-dibutyl-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214465
N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride
CID 17054378
phenoxymethylbenzene;tetradecane
CID 175006528
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 4720085
N',N'-dibutyl-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214569
N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
CID 17054354
2-[(4-phenylmethoxyphenyl)methylamino]ethanol
CID 2200287
5-[(4-phenylmethoxyphenyl)methylamino]pentan-1-ol;hydrochloride
CID 17211513
N-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804818

Frequently Asked Questions

What is the IUPAC name of N'-butyl-N'-heptyl-N-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-butyl-N'-heptyl-N-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine (CID 142139849) is N'-butyl-N'-heptyl-N-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-butyl-N'-heptyl-N-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-butyl-N'-heptyl-N-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine is CCCCCCCN(CCCC)CCNCc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N'-butyl-N'-heptyl-N-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine?
The InChIKey is PATMLFSFGJHZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O/c1-3-5-7-8-12-21-29(20-6-4-2)22-19-28-23-25-15-17-27(18-16-25)30-24-26-13-10-9-11-14-26/h9-11,13-18,28H,3-8,12,19-24H2,1-2H3.
What are the key properties of N'-butyl-N'-heptyl-N-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine?
N'-butyl-N'-heptyl-N-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine has a molecular weight of 410.65 g/mol, XLogP of 6.43, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-N'-heptyl-N-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 142139849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).