(1S)-1-(3-chlorophenyl)-N-[(1-methylpyrrol-2-yl)methyl]-1-pyridin-2-ylmethanamine

C18H18ClN3 — CID 97075751

IUPAC(1S)-1-(3-chlorophenyl)-N-[(1-methylpyrrol-2-yl)methyl]-1-pyridin-2-ylmethanamine
SMILESCn1cccc1CN[C@@H](c1cccc(Cl)c1)c1ccccn1
InChIInChI=1S/C18H18ClN3/c1-22-11-5-8-16(22)13-21-18(17-9-2-3-10-20-17)14-6-4-7-15(19)12-14/h2-12,18,21H,13H2,1H3/t18-/m0/s1
InChIKeyQECKSIQGPDPUFD-SFHVURJKSA-N
MW311.82 g/mol
LogP3.95
Rot. Bonds5

About (1S)-1-(3-chlorophenyl)-N-[(1-methylpyrrol-2-yl)methyl]-1-pyridin-2-ylmethanamine

(1S)-1-(3-chlorophenyl)-N-[(1-methylpyrrol-2-yl)methyl]-1-pyridin-2-ylmethanamine (PubChem CID 97075751) has the molecular formula C18H18ClN3 and a molecular weight of 311.82 g/mol. Its IUPAC name is (1S)-1-(3-chlorophenyl)-N-[(1-methylpyrrol-2-yl)methyl]-1-pyridin-2-ylmethanamine.

Molecular Properties

Compound Name(1S)-1-(3-chlorophenyl)-N-[(1-methylpyrrol-2-yl)methyl]-1-pyridin-2-ylmethanamine
PubChem CID97075751
Molecular FormulaC18H18ClN3
Molecular Weight311.82 g/mol
Exact Mass311.12
IUPAC Name(1S)-1-(3-chlorophenyl)-N-[(1-methylpyrrol-2-yl)methyl]-1-pyridin-2-ylmethanamine
SMILESCn1cccc1CN[C@@H](c1cccc(Cl)c1)c1ccccn1
InChIInChI=1S/C18H18ClN3/c1-22-11-5-8-16(22)13-21-18(17-9-2-3-10-20-17)14-6-4-7-15(19)12-14/h2-12,18,21H,13H2,1H3/t18-/m0/s1
InChIKeyQECKSIQGPDPUFD-SFHVURJKSA-N
XLogP3.95
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.82
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(3-chlorophenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 81372404
1-(3-chlorophenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 46398344
(1R)-1-(3-chlorophenyl)-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1-pyridin-2-ylmethanamine
CID 124575331
N-[(S)-(3-chlorophenyl)-pyridin-2-ylmethyl]-2-(4-methyl-1,3-thiazol-5-yl)ethanamine
CID 124613569
2-[[(R)-(3-chlorophenyl)-pyridin-2-ylmethyl]amino]-N-(cyanomethyl)acetamide
CID 96542751
4-chloro-5-[[(3-chlorophenyl)-pyridin-2-ylmethyl]amino]-2-methylpyridazin-3-one
CID 133364168
N-[(3-chlorophenyl)-(1-methylimidazol-2-yl)methyl]ethanamine
CID 61315383
(1S)-1-(3-chlorophenyl)-N-(1-pyridin-2-ylethyl)ethanamine
CID 81366506
2-(3-chlorophenyl)-2-pyridin-2-ylethanamine
CID 75357398
1-(4-chlorophenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 46398470
1-(3-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]ethanamine
CID 56828209
(1S)-N-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-1-phenyl-1-pyridin-2-ylmethanamine
CID 51645981

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chlorophenyl)-N-[(1-methylpyrrol-2-yl)methyl]-1-pyridin-2-ylmethanamine?
The IUPAC name of (1S)-1-(3-chlorophenyl)-N-[(1-methylpyrrol-2-yl)methyl]-1-pyridin-2-ylmethanamine (CID 97075751) is (1S)-1-(3-chlorophenyl)-N-[(1-methylpyrrol-2-yl)methyl]-1-pyridin-2-ylmethanamine.
What is the SMILES notation for (1S)-1-(3-chlorophenyl)-N-[(1-methylpyrrol-2-yl)methyl]-1-pyridin-2-ylmethanamine?
The canonical SMILES for (1S)-1-(3-chlorophenyl)-N-[(1-methylpyrrol-2-yl)methyl]-1-pyridin-2-ylmethanamine is Cn1cccc1CN[C@@H](c1cccc(Cl)c1)c1ccccn1.
What is the InChIKey of (1S)-1-(3-chlorophenyl)-N-[(1-methylpyrrol-2-yl)methyl]-1-pyridin-2-ylmethanamine?
The InChIKey is QECKSIQGPDPUFD-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18ClN3/c1-22-11-5-8-16(22)13-21-18(17-9-2-3-10-20-17)14-6-4-7-15(19)12-14/h2-12,18,21H,13H2,1H3/t18-/m0/s1.
What are the key properties of (1S)-1-(3-chlorophenyl)-N-[(1-methylpyrrol-2-yl)methyl]-1-pyridin-2-ylmethanamine?
(1S)-1-(3-chlorophenyl)-N-[(1-methylpyrrol-2-yl)methyl]-1-pyridin-2-ylmethanamine has a molecular weight of 311.82 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chlorophenyl)-N-[(1-methylpyrrol-2-yl)methyl]-1-pyridin-2-ylmethanamine is sourced from PubChem (CID 97075751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).