2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-chloroaniline

C16H23ClN2 — CID 102725465

IUPAC2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-chloroaniline
SMILESNc1cccc(Cl)c1CN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H23ClN2/c17-14-7-3-8-15(18)13(14)11-19-10-4-6-12-5-1-2-9-16(12)19/h3,7-8,12,16H,1-2,4-6,9-11,18H2/t12-,16-/m1/s1
InChIKeyQWMBYHUWEDFHTO-MLGOLLRUSA-N
MW278.83 g/mol
LogP4.08
Rot. Bonds2

About 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-chloroaniline

2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-chloroaniline (PubChem CID 102725465) has the molecular formula C16H23ClN2 and a molecular weight of 278.83 g/mol. Its IUPAC name is 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-chloroaniline.

Molecular Properties

Compound Name2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-chloroaniline
PubChem CID102725465
Molecular FormulaC16H23ClN2
Molecular Weight278.83 g/mol
Exact Mass278.15
IUPAC Name2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-chloroaniline
SMILESNc1cccc(Cl)c1CN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H23ClN2/c17-14-7-3-8-15(18)13(14)11-19-10-4-6-12-5-1-2-9-16(12)19/h3,7-8,12,16H,1-2,4-6,9-11,18H2/t12-,16-/m1/s1
InChIKeyQWMBYHUWEDFHTO-MLGOLLRUSA-N
XLogP4.08
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.83
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-chloroaniline with MolForge

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Related Compounds

3-chloro-2-[(2-cyclopentylpyrrolidin-1-yl)methyl]aniline
CID 63745763
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-3-chloroaniline
CID 63746772
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3-chloroaniline
CID 63745414
3-chloro-2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]aniline
CID 114086305
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-6-aminobenzoic acid
CID 104824402
[(2S)-1-[(2,6-dichlorophenyl)methyl]piperidin-2-yl]methanamine
CID 29080623
[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-chlorophenyl]methanamine
CID 43628404
3-chloro-2-[(3-ethylpiperidin-1-yl)methyl]aniline
CID 63745585
2-[2-(2-cyclopentylpyrrolidin-1-yl)ethyl]aniline
CID 62495237
1-[(2-amino-6-chlorophenyl)methyl]piperidine-3-carboxamide
CID 63745227
2-[4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]ethanamine
CID 102726874
1-[1-[(2,6-dichlorophenyl)methyl]piperidin-2-yl]ethanamine
CID 55168005

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-chloroaniline?
The IUPAC name of 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-chloroaniline (CID 102725465) is 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-chloroaniline.
What is the SMILES notation for 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-chloroaniline?
The canonical SMILES for 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-chloroaniline is Nc1cccc(Cl)c1CN1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-chloroaniline?
The InChIKey is QWMBYHUWEDFHTO-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H23ClN2/c17-14-7-3-8-15(18)13(14)11-19-10-4-6-12-5-1-2-9-16(12)19/h3,7-8,12,16H,1-2,4-6,9-11,18H2/t12-,16-/m1/s1.
What are the key properties of 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-chloroaniline?
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-chloroaniline has a molecular weight of 278.83 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-chloroaniline is sourced from PubChem (CID 102725465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).