(4S)-4-N-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine

C18H36ClN3 — CID 163119211

IUPAC(4S)-4-N-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCC[C@H](C)NC1CCNC2CC(Cl)CCC21
InChIInChI=1S/C18H36ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h14-18,20-21H,4-13H2,1-3H3/t14-,15?,16?,17?,18?/m0/s1
InChIKeyMXSBAWNNHKBQEW-NUVRTYOOSA-N
MW329.96 g/mol
LogP3.22
Rot. Bonds8

About (4S)-4-N-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine

(4S)-4-N-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine (PubChem CID 163119211) has the molecular formula C18H36ClN3 and a molecular weight of 329.96 g/mol. Its IUPAC name is (4S)-4-N-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine.

Molecular Properties

Compound Name(4S)-4-N-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
PubChem CID163119211
Molecular FormulaC18H36ClN3
Molecular Weight329.96 g/mol
Exact Mass329.26
IUPAC Name(4S)-4-N-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCC[C@H](C)NC1CCNC2CC(Cl)CCC21
InChIInChI=1S/C18H36ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h14-18,20-21H,4-13H2,1-3H3/t14-,15?,16?,17?,18?/m0/s1
InChIKeyMXSBAWNNHKBQEW-NUVRTYOOSA-N
XLogP3.22
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.96
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-4-N-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-N-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine?
The IUPAC name of (4S)-4-N-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine (CID 163119211) is (4S)-4-N-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine.
What is the SMILES notation for (4S)-4-N-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine?
The canonical SMILES for (4S)-4-N-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine is CCN(CC)CCC[C@H](C)NC1CCNC2CC(Cl)CCC21.
What is the InChIKey of (4S)-4-N-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine?
The InChIKey is MXSBAWNNHKBQEW-NUVRTYOOSA-N. The full InChI is InChI=1S/C18H36ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h14-18,20-21H,4-13H2,1-3H3/t14-,15?,16?,17?,18?/m0/s1.
What are the key properties of (4S)-4-N-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine?
(4S)-4-N-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine has a molecular weight of 329.96 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-N-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine is sourced from PubChem (CID 163119211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).