1-(chloromethyl)-N-prop-2-enyl-2,3-dihydro-1H-benzo[e]indol-5-amine

C16H17ClN2 — CID 11300260

IUPAC1-(chloromethyl)-N-prop-2-enyl-2,3-dihydro-1H-benzo[e]indol-5-amine
SMILESC=CCNc1cc2c(c3ccccc13)C(CCl)CN2
InChIInChI=1S/C16H17ClN2/c1-2-7-18-14-8-15-16(11(9-17)10-19-15)13-6-4-3-5-12(13)14/h2-6,8,11,18-19H,1,7,9-10H2
InChIKeyNISWLFNVKDBMBV-UHFFFAOYSA-N
MW272.78 g/mol
LogP4.19
Rot. Bonds4

About 1-(chloromethyl)-N-prop-2-enyl-2,3-dihydro-1H-benzo[e]indol-5-amine

1-(chloromethyl)-N-prop-2-enyl-2,3-dihydro-1H-benzo[e]indol-5-amine (PubChem CID 11300260) has the molecular formula C16H17ClN2 and a molecular weight of 272.78 g/mol. Its IUPAC name is 1-(chloromethyl)-N-prop-2-enyl-2,3-dihydro-1H-benzo[e]indol-5-amine.

Molecular Properties

Compound Name1-(chloromethyl)-N-prop-2-enyl-2,3-dihydro-1H-benzo[e]indol-5-amine
PubChem CID11300260
Molecular FormulaC16H17ClN2
Molecular Weight272.78 g/mol
Exact Mass272.11
IUPAC Name1-(chloromethyl)-N-prop-2-enyl-2,3-dihydro-1H-benzo[e]indol-5-amine
SMILESC=CCNc1cc2c(c3ccccc13)C(CCl)CN2
InChIInChI=1S/C16H17ClN2/c1-2-7-18-14-8-15-16(11(9-17)10-19-15)13-6-4-3-5-12(13)14/h2-6,8,11,18-19H,1,7,9-10H2
InChIKeyNISWLFNVKDBMBV-UHFFFAOYSA-N
XLogP4.19
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-N-prop-2-enyl-2,3-dihydro-1H-benzo[e]indol-5-amine?
The IUPAC name of 1-(chloromethyl)-N-prop-2-enyl-2,3-dihydro-1H-benzo[e]indol-5-amine (CID 11300260) is 1-(chloromethyl)-N-prop-2-enyl-2,3-dihydro-1H-benzo[e]indol-5-amine.
What is the SMILES notation for 1-(chloromethyl)-N-prop-2-enyl-2,3-dihydro-1H-benzo[e]indol-5-amine?
The canonical SMILES for 1-(chloromethyl)-N-prop-2-enyl-2,3-dihydro-1H-benzo[e]indol-5-amine is C=CCNc1cc2c(c3ccccc13)C(CCl)CN2.
What is the InChIKey of 1-(chloromethyl)-N-prop-2-enyl-2,3-dihydro-1H-benzo[e]indol-5-amine?
The InChIKey is NISWLFNVKDBMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2/c1-2-7-18-14-8-15-16(11(9-17)10-19-15)13-6-4-3-5-12(13)14/h2-6,8,11,18-19H,1,7,9-10H2.
What are the key properties of 1-(chloromethyl)-N-prop-2-enyl-2,3-dihydro-1H-benzo[e]indol-5-amine?
1-(chloromethyl)-N-prop-2-enyl-2,3-dihydro-1H-benzo[e]indol-5-amine has a molecular weight of 272.78 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-N-prop-2-enyl-2,3-dihydro-1H-benzo[e]indol-5-amine is sourced from PubChem (CID 11300260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).