N'-(4-heptoxyphenyl)-N-heptylethane-1,2-diamine

C22H40N2O — CID 54807015

IUPACN'-(4-heptoxyphenyl)-N-heptylethane-1,2-diamine
SMILESCCCCCCCNCCNc1ccc(OCCCCCCC)cc1
InChIInChI=1S/C22H40N2O/c1-3-5-7-9-11-17-23-18-19-24-21-13-15-22(16-14-21)25-20-12-10-8-6-4-2/h13-16,23-24H,3-12,17-20H2,1-2H3
InChIKeyLMEWZXIOBHUTAN-UHFFFAOYSA-N
MW348.57 g/mol
LogP6.01
Rot. Bonds17

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

N'-(4-heptoxyphenyl)-N-heptylethane-1,2-diamine (PubChem CID 54807015) has the molecular formula C22H40N2O and a molecular weight of 348.57 g/mol. Its IUPAC name is N'-(4-heptoxyphenyl)-N-heptylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(4-heptoxyphenyl)-N-heptylethane-1,2-diamine
PubChem CID54807015
Molecular FormulaC22H40N2O
Molecular Weight348.57 g/mol
Exact Mass348.31
IUPAC NameN'-(4-heptoxyphenyl)-N-heptylethane-1,2-diamine
SMILESCCCCCCCNCCNc1ccc(OCCCCCCC)cc1
InChIInChI=1S/C22H40N2O/c1-3-5-7-9-11-17-23-18-19-24-21-13-15-22(16-14-21)25-20-12-10-8-6-4-2/h13-16,23-24H,3-12,17-20H2,1-2H3
InChIKeyLMEWZXIOBHUTAN-UHFFFAOYSA-N
XLogP6.01
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 56.01
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-butyl-N'-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54807141
N'-tert-butyl-N-(4-hexoxyphenyl)ethane-1,2-diamine
CID 54806949
N-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine
CID 54807056
N'-(4-heptoxyphenyl)-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 54808448
N-decyl-4-(10,10-difluorodecoxy)aniline
CID 151807579
4-butoxy-N-butylaniline
CID 15112153
N-hexyl-4-(2-phenoxyethoxy)aniline
CID 54799916
N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54808334
N'-(3-chlorophenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine
CID 54806277
N'-(4-chlorophenyl)-N-heptylethane-1,2-diamine
CID 54806314
N-butyl-5-(4-methoxyphenoxy)pentan-1-amine
CID 2248889
N'-(2-butoxyphenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine
CID 54808512

Frequently Asked Questions

What is the IUPAC name of N'-(4-heptoxyphenyl)-N-heptylethane-1,2-diamine?
The IUPAC name of N'-(4-heptoxyphenyl)-N-heptylethane-1,2-diamine (CID 54807015) is N'-(4-heptoxyphenyl)-N-heptylethane-1,2-diamine.
What is the SMILES notation for N'-(4-heptoxyphenyl)-N-heptylethane-1,2-diamine?
The canonical SMILES for N'-(4-heptoxyphenyl)-N-heptylethane-1,2-diamine is CCCCCCCNCCNc1ccc(OCCCCCCC)cc1.
What is the InChIKey of N'-(4-heptoxyphenyl)-N-heptylethane-1,2-diamine?
The InChIKey is LMEWZXIOBHUTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O/c1-3-5-7-9-11-17-23-18-19-24-21-13-15-22(16-14-21)25-20-12-10-8-6-4-2/h13-16,23-24H,3-12,17-20H2,1-2H3.
What are the key properties of N'-(4-heptoxyphenyl)-N-heptylethane-1,2-diamine?
N'-(4-heptoxyphenyl)-N-heptylethane-1,2-diamine has a molecular weight of 348.57 g/mol, XLogP of 6.01, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-heptoxyphenyl)-N-heptylethane-1,2-diamine is sourced from PubChem (CID 54807015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).