N-[[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chlorophenyl]methyl]propan-2-amine

C18H27ClN2 — CID 82752937

IUPACN-[[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chlorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1c(Cl)cccc1N1CCC2CCCCC21
InChIInChI=1S/C18H27ClN2/c1-13(2)20-12-15-16(19)7-5-9-18(15)21-11-10-14-6-3-4-8-17(14)21/h5,7,9,13-14,17,20H,3-4,6,8,10-12H2,1-2H3
InChIKeyJRJUWLYWPJNXNU-UHFFFAOYSA-N
MW306.88 g/mol
LogP4.61
Rot. Bonds4

About N-[[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chlorophenyl]methyl]propan-2-amine

N-[[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chlorophenyl]methyl]propan-2-amine (PubChem CID 82752937) has the molecular formula C18H27ClN2 and a molecular weight of 306.88 g/mol. Its IUPAC name is N-[[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chlorophenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chlorophenyl]methyl]propan-2-amine
PubChem CID82752937
Molecular FormulaC18H27ClN2
Molecular Weight306.88 g/mol
Exact Mass306.19
IUPAC NameN-[[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chlorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1c(Cl)cccc1N1CCC2CCCCC21
InChIInChI=1S/C18H27ClN2/c1-13(2)20-12-15-16(19)7-5-9-18(15)21-11-10-14-6-3-4-8-17(14)21/h5,7,9,13-14,17,20H,3-4,6,8,10-12H2,1-2H3
InChIKeyJRJUWLYWPJNXNU-UHFFFAOYSA-N
XLogP4.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.88
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chlorophenyl]methyl]propan-2-amine with MolForge

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Related Compounds

1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chlorophenyl]-N-methylmethanamine
CID 102727313
[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chlorophenyl]methanol
CID 82750860
N-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chlorophenyl]methyl]ethanamine
CID 102727329
[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-chlorophenyl]methanamine
CID 43628404
N-[[2-chloro-6-(4-methylpiperidin-1-yl)phenyl]methyl]propan-2-amine
CID 43280259
2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-chlorophenyl]ethanamine
CID 63782406
[1-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidin-4-yl]methanol
CID 43281551
N-[[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine
CID 79188653
2-[4-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanol
CID 43592257
4-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]-1-methylpiperazin-2-one
CID 64695541
(1S)-1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]ethanamine
CID 82751036
N-[[2-chloro-6-(4-chloropyrazol-1-yl)phenyl]methyl]propan-2-amine
CID 54909921

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chlorophenyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chlorophenyl]methyl]propan-2-amine (CID 82752937) is N-[[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chlorophenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chlorophenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chlorophenyl]methyl]propan-2-amine is CC(C)NCc1c(Cl)cccc1N1CCC2CCCCC21.
What is the InChIKey of N-[[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chlorophenyl]methyl]propan-2-amine?
The InChIKey is JRJUWLYWPJNXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2/c1-13(2)20-12-15-16(19)7-5-9-18(15)21-11-10-14-6-3-4-8-17(14)21/h5,7,9,13-14,17,20H,3-4,6,8,10-12H2,1-2H3.
What are the key properties of N-[[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chlorophenyl]methyl]propan-2-amine?
N-[[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chlorophenyl]methyl]propan-2-amine has a molecular weight of 306.88 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chlorophenyl]methyl]propan-2-amine is sourced from PubChem (CID 82752937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).