trans-(1S,2S)-1-N-benzyl-2-N-(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine

C22H24ClN3 — CID 11660608

IUPACtrans-(1S,2S)-1-N-benzyl-2-N-(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine
SMILESClc1ccc2c(NC3CCCC[C@@H]3NCc3ccccc3)ccnc2c1
InChIInChI=1S/C22H24ClN3/c23-17-10-11-18-19(12-13-24-22(18)14-17)26-21-9-5-4-8-20(21)25-15-16-6-2-1-3-7-16/h1-3,6-7,10-14,20-21,25H,4-5,8-9,15H2,(H,24,26)/t20-,21?/m0/s1
InChIKeySMHOLNVIHJVKMW-BGERDNNASA-N
MW365.91 g/mol
LogP5.40
Rot. Bonds5

About trans-(1S,2S)-1-N-benzyl-2-N-(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine

trans-(1S,2S)-1-N-benzyl-2-N-(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine (PubChem CID 11660608) has the molecular formula C22H24ClN3 and a molecular weight of 365.91 g/mol. Its IUPAC name is trans-(1S,2S)-1-N-benzyl-2-N-(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1S,2S)-1-N-benzyl-2-N-(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine
PubChem CID11660608
Molecular FormulaC22H24ClN3
Molecular Weight365.91 g/mol
Exact Mass365.17
IUPAC Nametrans-(1S,2S)-1-N-benzyl-2-N-(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine
SMILESClc1ccc2c(NC3CCCC[C@@H]3NCc3ccccc3)ccnc2c1
InChIInChI=1S/C22H24ClN3/c23-17-10-11-18-19(12-13-24-22(18)14-17)26-21-9-5-4-8-20(21)25-15-16-6-2-1-3-7-16/h1-3,6-7,10-14,20-21,25H,4-5,8-9,15H2,(H,24,26)/t20-,21?/m0/s1
InChIKeySMHOLNVIHJVKMW-BGERDNNASA-N
XLogP5.40
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.91
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze trans-(1S,2S)-1-N-benzyl-2-N-(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine with MolForge

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Related Compounds

cis-(1R,3S)-1-N-[(4-chlorophenyl)methyl]-3-N-(7-chloroquinolin-4-yl)cyclopentane-1,3-diamine;dihydrochloride
CID 70199639
2-N-benzyl-1-N-(7-chloroquinolin-4-yl)-2-methylpropane-1,2-diamine
CID 11681637
N-(2-chlorocyclohexyl)quinolin-4-amine
CID 65028987
4-N-(7-chloroquinolin-4-yl)-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride
CID 70203482
4-N-(7-chloroquinolin-4-yl)-1-N-[[4-(diethylamino)phenyl]methyl]cyclohexane-1,4-diamine;trihydrochloride
CID 70199593
trans-(1S,2S)-2-[(6-chloroquinolin-4-yl)amino]cyclohexan-1-ol
CID 133495334
4-N-(7-chloroquinolin-4-yl)-1-N-(1H-indol-6-ylmethyl)cyclohexane-1,4-diamine
CID 10237752
4-N-(7-chloroquinolin-4-yl)-1-N-(2-methylpropyl)cyclohexane-1,4-diamine
CID 69198675
1-N,2-N-bis[(4-chlorophenyl)methyl]cyclohexane-1,2-diamine
CID 51040605
N-(azepan-4-yl)-7-chloroquinolin-4-amine
CID 107173682
7-chloro-N-(3-ethylcyclohexyl)quinolin-4-amine
CID 64742610
1-N,2-N-bis[(3-chlorophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040602

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-N-benzyl-2-N-(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine?
The IUPAC name of trans-(1S,2S)-1-N-benzyl-2-N-(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine (CID 11660608) is trans-(1S,2S)-1-N-benzyl-2-N-(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1S,2S)-1-N-benzyl-2-N-(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1S,2S)-1-N-benzyl-2-N-(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine is Clc1ccc2c(NC3CCCC[C@@H]3NCc3ccccc3)ccnc2c1.
What is the InChIKey of trans-(1S,2S)-1-N-benzyl-2-N-(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine?
The InChIKey is SMHOLNVIHJVKMW-BGERDNNASA-N. The full InChI is InChI=1S/C22H24ClN3/c23-17-10-11-18-19(12-13-24-22(18)14-17)26-21-9-5-4-8-20(21)25-15-16-6-2-1-3-7-16/h1-3,6-7,10-14,20-21,25H,4-5,8-9,15H2,(H,24,26)/t20-,21?/m0/s1.
What are the key properties of trans-(1S,2S)-1-N-benzyl-2-N-(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine?
trans-(1S,2S)-1-N-benzyl-2-N-(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine has a molecular weight of 365.91 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-N-benzyl-2-N-(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine is sourced from PubChem (CID 11660608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).