N-[3-(1H-azepin-3-yl)propyl]-7-methyltridecan-7-amine

C23H42N2 — CID 126513380

IUPACN-[3-(1H-azepin-3-yl)propyl]-7-methyltridecan-7-amine
SMILESCCCCCCC(C)(CCCCCC)NCCCC1=CNC=CC=C1
InChIInChI=1S/C23H42N2/c1-4-6-8-11-17-23(3,18-12-9-7-5-2)25-20-14-16-22-15-10-13-19-24-21-22/h10,13,15,19,21,24-25H,4-9,11-12,14,16-18,20H2,1-3H3
InChIKeyQSWGVURELBNJRC-UHFFFAOYSA-N
MW346.60 g/mol
LogP6.61
Rot. Bonds15

About N-[3-(1H-azepin-3-yl)propyl]-7-methyltridecan-7-amine

N-[3-(1H-azepin-3-yl)propyl]-7-methyltridecan-7-amine (PubChem CID 126513380) has the molecular formula C23H42N2 and a molecular weight of 346.60 g/mol. Its IUPAC name is N-[3-(1H-azepin-3-yl)propyl]-7-methyltridecan-7-amine.

Molecular Properties

Compound NameN-[3-(1H-azepin-3-yl)propyl]-7-methyltridecan-7-amine
PubChem CID126513380
Molecular FormulaC23H42N2
Molecular Weight346.60 g/mol
Exact Mass346.33
IUPAC NameN-[3-(1H-azepin-3-yl)propyl]-7-methyltridecan-7-amine
SMILESCCCCCCC(C)(CCCCCC)NCCCC1=CNC=CC=C1
InChIInChI=1S/C23H42N2/c1-4-6-8-11-17-23(3,18-12-9-7-5-2)25-20-14-16-22-15-10-13-19-24-21-22/h10,13,15,19,21,24-25H,4-9,11-12,14,16-18,20H2,1-3H3
InChIKeyQSWGVURELBNJRC-UHFFFAOYSA-N
XLogP6.61
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.60
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[3-(1H-azepin-3-yl)propyl]-7-methyltridecan-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2,6-Bis(2-methyl-2-propen-1-yl)-1,2,3,6-tetrahydro-4-pyridinyl]-1,6-heptadien-4-amine
CID 5018062
(3R,9Z,11E)-N-ethenyl-3,12-difluoro-2-methyltetradeca-9,11,13-trien-2-amine
CID 139376899
(Z)-N'-ethyl-2-[(3Z)-3-fluoro-8-methylundeca-1,3-dien-4-yl]-N-methylprop-1-ene-1,3-diamine
CID 139439665
(3R,6R)-5-N-[(1Z)-buta-1,3-dienyl]-4-(1-fluoropent-2-en-2-yl)-6-methyloctane-3,5-diamine
CID 170242542
3-fluoro-4-N,4-dihexylcyclohexa-1,5-diene-1,4-diamine
CID 172847712
4-[(2S,6S)-2,6-bis(2-methylprop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]hepta-1,6-dien-4-amine
CID 7707966
(E)-2-methyl-N-propyltetradec-11-en-2-amine
CID 19893541
(E)-N-ethyl-2-methylhexadec-9-en-2-amine
CID 19893553
(E)-2-methyl-N-propyloctadec-13-en-2-amine
CID 19893839
(E)-N-ethyl-2-methyltetradec-9-en-2-amine
CID 19893885
(E)-N-ethyl-2-methyloctadec-9-en-2-amine
CID 19893898
2-methyl-N-propyltetradec-11-en-2-amine
CID 53834710

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-azepin-3-yl)propyl]-7-methyltridecan-7-amine?
The IUPAC name of N-[3-(1H-azepin-3-yl)propyl]-7-methyltridecan-7-amine (CID 126513380) is N-[3-(1H-azepin-3-yl)propyl]-7-methyltridecan-7-amine.
What is the SMILES notation for N-[3-(1H-azepin-3-yl)propyl]-7-methyltridecan-7-amine?
The canonical SMILES for N-[3-(1H-azepin-3-yl)propyl]-7-methyltridecan-7-amine is CCCCCCC(C)(CCCCCC)NCCCC1=CNC=CC=C1.
What is the InChIKey of N-[3-(1H-azepin-3-yl)propyl]-7-methyltridecan-7-amine?
The InChIKey is QSWGVURELBNJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2/c1-4-6-8-11-17-23(3,18-12-9-7-5-2)25-20-14-16-22-15-10-13-19-24-21-22/h10,13,15,19,21,24-25H,4-9,11-12,14,16-18,20H2,1-3H3.
What are the key properties of N-[3-(1H-azepin-3-yl)propyl]-7-methyltridecan-7-amine?
N-[3-(1H-azepin-3-yl)propyl]-7-methyltridecan-7-amine has a molecular weight of 346.60 g/mol, XLogP of 6.61, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-azepin-3-yl)propyl]-7-methyltridecan-7-amine is sourced from PubChem (CID 126513380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).