N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine

C13H18N2 — CID 81361336

IUPACN-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine
SMILESCc1cccc([C@H](C)NC2=NCCC2)c1
InChIInChI=1S/C13H18N2/c1-10-5-3-6-12(9-10)11(2)15-13-7-4-8-14-13/h3,5-6,9,11H,4,7-8H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyFXGKZCKJDIOLLQ-NSHDSACASA-N
MW202.30 g/mol
LogP2.84
Rot. Bonds2

About N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine

N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine (PubChem CID 81361336) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine.

Molecular Properties

Compound NameN-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine
PubChem CID81361336
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC NameN-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine
SMILESCc1cccc([C@H](C)NC2=NCCC2)c1
InChIInChI=1S/C13H18N2/c1-10-5-3-6-12(9-10)11(2)15-13-7-4-8-14-13/h3,5-6,9,11H,4,7-8H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyFXGKZCKJDIOLLQ-NSHDSACASA-N
XLogP2.84
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-(3-methylphenyl)ethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 81361412
N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 79508130
N-[1-(3-fluorophenyl)ethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 79508036
N-[(1S)-1-pyridin-4-ylethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 81406115
N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 81347228
N-(3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 7059356
N-[1-(3-methylphenyl)ethyl]pyridin-2-amine
CID 115916909
1-[4-[[(1R)-1-(3-methylphenyl)ethyl]amino]phenyl]pyrrolidin-2-one
CID 100660181
N-[1-(5-chlorothiophen-2-yl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 79507501
(1R)-N-[1-(3-methylphenyl)ethyl]-1-phenylethanamine
CID 79040987
N-[(1S)-1-thiophen-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 81408564
N',N'-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]ethane-1,2-diamine
CID 81361227

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine?
The IUPAC name of N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine (CID 81361336) is N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine.
What is the SMILES notation for N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine?
The canonical SMILES for N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine is Cc1cccc([C@H](C)NC2=NCCC2)c1.
What is the InChIKey of N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine?
The InChIKey is FXGKZCKJDIOLLQ-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2/c1-10-5-3-6-12(9-10)11(2)15-13-7-4-8-14-13/h3,5-6,9,11H,4,7-8H2,1-2H3,(H,14,15)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine?
N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine has a molecular weight of 202.30 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine is sourced from PubChem (CID 81361336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).