N-[(7-bromo-3-methyl-9a,9b-dihydro-3H-benzo[g]indol-2-yl)methyl]propan-1-amine

C17H21BrN2 — CID 123205399

IUPACN-[(7-bromo-3-methyl-9a,9b-dihydro-3H-benzo[g]indol-2-yl)methyl]propan-1-amine
SMILESCCCNCC1=NC2C(=CC=C3C=C(Br)C=CC32)C1C
InChIInChI=1S/C17H21BrN2/c1-3-8-19-10-16-11(2)14-6-4-12-9-13(18)5-7-15(12)17(14)20-16/h4-7,9,11,15,17,19H,3,8,10H2,1-2H3
InChIKeyKAXZWKYLCQEWDL-UHFFFAOYSA-N
MW333.27 g/mol
LogP3.78
Rot. Bonds4

About N-[(7-bromo-3-methyl-9a,9b-dihydro-3H-benzo[g]indol-2-yl)methyl]propan-1-amine

N-[(7-bromo-3-methyl-9a,9b-dihydro-3H-benzo[g]indol-2-yl)methyl]propan-1-amine (PubChem CID 123205399) has the molecular formula C17H21BrN2 and a molecular weight of 333.27 g/mol. Its IUPAC name is N-[(7-bromo-3-methyl-9a,9b-dihydro-3H-benzo[g]indol-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(7-bromo-3-methyl-9a,9b-dihydro-3H-benzo[g]indol-2-yl)methyl]propan-1-amine
PubChem CID123205399
Molecular FormulaC17H21BrN2
Molecular Weight333.27 g/mol
Exact Mass332.09
IUPAC NameN-[(7-bromo-3-methyl-9a,9b-dihydro-3H-benzo[g]indol-2-yl)methyl]propan-1-amine
SMILESCCCNCC1=NC2C(=CC=C3C=C(Br)C=CC32)C1C
InChIInChI=1S/C17H21BrN2/c1-3-8-19-10-16-11(2)14-6-4-12-9-13(18)5-7-15(12)17(14)20-16/h4-7,9,11,15,17,19H,3,8,10H2,1-2H3
InChIKeyKAXZWKYLCQEWDL-UHFFFAOYSA-N
XLogP3.78
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6,8-dimethyl-2,3,4,5a,6,9b-hexahydro-1H-pyrido[4,3-b]indole
CID 91352720
2-(2-methylcyclohexa-2,4-dien-1-yl)-3,3a,4,5,6,7-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 123325971
11-(Cyclopropylmethyl)-10-methyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8-triene
CID 163454198
12-Methyl-10,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-1(19),3,5,8,13(20),15,17-heptaene
CID 10084741
N-[[3,4-bis(methylimino)cyclohexa-1,5-dien-1-yl]methyl]-4-ethylcyclohexan-1-amine
CID 142230332

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-3-methyl-9a,9b-dihydro-3H-benzo[g]indol-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(7-bromo-3-methyl-9a,9b-dihydro-3H-benzo[g]indol-2-yl)methyl]propan-1-amine (CID 123205399) is N-[(7-bromo-3-methyl-9a,9b-dihydro-3H-benzo[g]indol-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(7-bromo-3-methyl-9a,9b-dihydro-3H-benzo[g]indol-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(7-bromo-3-methyl-9a,9b-dihydro-3H-benzo[g]indol-2-yl)methyl]propan-1-amine is CCCNCC1=NC2C(=CC=C3C=C(Br)C=CC32)C1C.
What is the InChIKey of N-[(7-bromo-3-methyl-9a,9b-dihydro-3H-benzo[g]indol-2-yl)methyl]propan-1-amine?
The InChIKey is KAXZWKYLCQEWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2/c1-3-8-19-10-16-11(2)14-6-4-12-9-13(18)5-7-15(12)17(14)20-16/h4-7,9,11,15,17,19H,3,8,10H2,1-2H3.
What are the key properties of N-[(7-bromo-3-methyl-9a,9b-dihydro-3H-benzo[g]indol-2-yl)methyl]propan-1-amine?
N-[(7-bromo-3-methyl-9a,9b-dihydro-3H-benzo[g]indol-2-yl)methyl]propan-1-amine has a molecular weight of 333.27 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-3-methyl-9a,9b-dihydro-3H-benzo[g]indol-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 123205399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).