N-butyl-N'-(4-heptoxyphenyl)ethane-1,2-diamine

C19H34N2O — CID 54807141

IUPACN-butyl-N'-(4-heptoxyphenyl)ethane-1,2-diamine
SMILESCCCCCCCOc1ccc(NCCNCCCC)cc1
InChIInChI=1S/C19H34N2O/c1-3-5-7-8-9-17-22-19-12-10-18(11-13-19)21-16-15-20-14-6-4-2/h10-13,20-21H,3-9,14-17H2,1-2H3
InChIKeyNAADAAJPYJFCCR-UHFFFAOYSA-N
MW306.49 g/mol
LogP4.84
Rot. Bonds14

About N-butyl-N'-(4-heptoxyphenyl)ethane-1,2-diamine

N-butyl-N'-(4-heptoxyphenyl)ethane-1,2-diamine (PubChem CID 54807141) has the molecular formula C19H34N2O and a molecular weight of 306.49 g/mol. Its IUPAC name is N-butyl-N'-(4-heptoxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-butyl-N'-(4-heptoxyphenyl)ethane-1,2-diamine
PubChem CID54807141
Molecular FormulaC19H34N2O
Molecular Weight306.49 g/mol
Exact Mass306.27
IUPAC NameN-butyl-N'-(4-heptoxyphenyl)ethane-1,2-diamine
SMILESCCCCCCCOc1ccc(NCCNCCCC)cc1
InChIInChI=1S/C19H34N2O/c1-3-5-7-8-9-17-22-19-12-10-18(11-13-19)21-16-15-20-14-6-4-2/h10-13,20-21H,3-9,14-17H2,1-2H3
InChIKeyNAADAAJPYJFCCR-UHFFFAOYSA-N
XLogP4.84
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-(4-heptoxyphenyl)-N-heptylethane-1,2-diamine
CID 54807015
4-butoxy-N-butylaniline
CID 15112153
N'-tert-butyl-N-(4-hexoxyphenyl)ethane-1,2-diamine
CID 54806949
N'-(4-heptoxyphenyl)-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 54808448
N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54808334
N-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine
CID 54807056
N-decyl-4-(10,10-difluorodecoxy)aniline
CID 151807579
N-butyl-5-(4-methoxyphenoxy)pentan-1-amine
CID 2248889
N'-(2-butoxyphenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine
CID 54808512
N-(4-hexoxyphenyl)-N'-(3-methylphenyl)ethane-1,2-diamine
CID 54806257
N-hexyl-4-(2-phenoxyethoxy)aniline
CID 54799916
4-decoxy-N-(4-decoxyphenyl)aniline
CID 19796048

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-(4-heptoxyphenyl)ethane-1,2-diamine?
The IUPAC name of N-butyl-N'-(4-heptoxyphenyl)ethane-1,2-diamine (CID 54807141) is N-butyl-N'-(4-heptoxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-butyl-N'-(4-heptoxyphenyl)ethane-1,2-diamine?
The canonical SMILES for N-butyl-N'-(4-heptoxyphenyl)ethane-1,2-diamine is CCCCCCCOc1ccc(NCCNCCCC)cc1.
What is the InChIKey of N-butyl-N'-(4-heptoxyphenyl)ethane-1,2-diamine?
The InChIKey is NAADAAJPYJFCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O/c1-3-5-7-8-9-17-22-19-12-10-18(11-13-19)21-16-15-20-14-6-4-2/h10-13,20-21H,3-9,14-17H2,1-2H3.
What are the key properties of N-butyl-N'-(4-heptoxyphenyl)ethane-1,2-diamine?
N-butyl-N'-(4-heptoxyphenyl)ethane-1,2-diamine has a molecular weight of 306.49 g/mol, XLogP of 4.84, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-(4-heptoxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 54807141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).