N,N-dimethyl-3-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)propan-1-amine;hydrochloride

C20H29ClN2 — CID 21491559

IUPACN,N-dimethyl-3-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)propan-1-amine;hydrochloride
SMILESCN(C)CCCn1c(-c2ccccc2)cc2c1CCCCC2.Cl
InChIInChI=1S/C20H28N2.ClH/c1-21(2)14-9-15-22-19-13-8-4-7-12-18(19)16-20(22)17-10-5-3-6-11-17;/h3,5-6,10-11,16H,4,7-9,12-15H2,1-2H3;1H
InChIKeyXBQNUELUYCJOQI-UHFFFAOYSA-N
MW332.92 g/mol
LogP4.80
Rot. Bonds5

About N,N-dimethyl-3-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)propan-1-amine;hydrochloride

N,N-dimethyl-3-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)propan-1-amine;hydrochloride (PubChem CID 21491559) has the molecular formula C20H29ClN2 and a molecular weight of 332.92 g/mol. Its IUPAC name is N,N-dimethyl-3-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-3-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)propan-1-amine;hydrochloride
PubChem CID21491559
Molecular FormulaC20H29ClN2
Molecular Weight332.92 g/mol
Exact Mass332.20
IUPAC NameN,N-dimethyl-3-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)propan-1-amine;hydrochloride
SMILESCN(C)CCCn1c(-c2ccccc2)cc2c1CCCCC2.Cl
InChIInChI=1S/C20H28N2.ClH/c1-21(2)14-9-15-22-19-13-8-4-7-12-18(19)16-20(22)17-10-5-3-6-11-17;/h3,5-6,10-11,16H,4,7-9,12-15H2,1-2H3;1H
InChIKeyXBQNUELUYCJOQI-UHFFFAOYSA-N
XLogP4.80
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.92
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)propan-1-amine;hydrochloride?
The IUPAC name of N,N-dimethyl-3-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)propan-1-amine;hydrochloride (CID 21491559) is N,N-dimethyl-3-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)propan-1-amine;hydrochloride.
What is the SMILES notation for N,N-dimethyl-3-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)propan-1-amine;hydrochloride?
The canonical SMILES for N,N-dimethyl-3-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)propan-1-amine;hydrochloride is CN(C)CCCn1c(-c2ccccc2)cc2c1CCCCC2.Cl.
What is the InChIKey of N,N-dimethyl-3-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)propan-1-amine;hydrochloride?
The InChIKey is XBQNUELUYCJOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2.ClH/c1-21(2)14-9-15-22-19-13-8-4-7-12-18(19)16-20(22)17-10-5-3-6-11-17;/h3,5-6,10-11,16H,4,7-9,12-15H2,1-2H3;1H.
What are the key properties of N,N-dimethyl-3-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)propan-1-amine;hydrochloride?
N,N-dimethyl-3-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)propan-1-amine;hydrochloride has a molecular weight of 332.92 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)propan-1-amine;hydrochloride is sourced from PubChem (CID 21491559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).