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

C18H27ClN2 — CID 82753054

IUPACN-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCC3CCCCC32)c(Cl)c1
InChIInChI=1S/C18H27ClN2/c1-2-10-20-13-14-7-8-18(16(19)12-14)21-11-9-15-5-3-4-6-17(15)21/h7-8,12,15,17,20H,2-6,9-11,13H2,1H3
InChIKeyXUVKBSRUPBJVHI-UHFFFAOYSA-N
MW306.88 g/mol
LogP4.61
Rot. Bonds5

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

N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]methyl]propan-1-amine (PubChem CID 82753054) has the molecular formula C18H27ClN2 and a molecular weight of 306.88 g/mol. Its IUPAC name is N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]methyl]propan-1-amine
PubChem CID82753054
Molecular FormulaC18H27ClN2
Molecular Weight306.88 g/mol
Exact Mass306.19
IUPAC NameN-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCC3CCCCC32)c(Cl)c1
InChIInChI=1S/C18H27ClN2/c1-2-10-20-13-14-7-8-18(16(19)12-14)21-11-9-15-5-3-4-6-17(15)21/h7-8,12,15,17,20H,2-6,9-11,13H2,1H3
InChIKeyXUVKBSRUPBJVHI-UHFFFAOYSA-N
XLogP4.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-4-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine
CID 104690830
N-[[3-chloro-4-(2-methylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 81152195
N-[[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 81149134
1-[1-[2-chloro-4-(propylaminomethyl)phenyl]piperidin-4-yl]ethanol
CID 106836689
N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 81143389
N-[[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]methyl]propan-1-amine
CID 43628414
N-[[3-chloro-4-(2,3-dimethylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 81148572
N-[[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chlorophenyl]methyl]ethanamine
CID 114852999
N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine
CID 81148796
N-[[3-chloro-4-(2-methylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 81149735
N-[[3-chloro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]ethanamine
CID 81149874
1-[2-chloro-4-(ethylaminomethyl)phenyl]piperidine-2-carboxamide
CID 81148490

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]methyl]propan-1-amine (CID 82753054) is N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]methyl]propan-1-amine is CCCNCc1ccc(N2CCC3CCCCC32)c(Cl)c1.
What is the InChIKey of N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]methyl]propan-1-amine?
The InChIKey is XUVKBSRUPBJVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2/c1-2-10-20-13-14-7-8-18(16(19)12-14)21-11-9-15-5-3-4-6-17(15)21/h7-8,12,15,17,20H,2-6,9-11,13H2,1H3.
What are the key properties of N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]methyl]propan-1-amine?
N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]methyl]propan-1-amine has a molecular weight of 306.88 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 82753054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).