(3S)-3-[(4-chloro-3-methoxy-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine

C13H18ClN3O — CID 141317374

IUPAC(3S)-3-[(4-chloro-3-methoxy-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine
SMILESCOc1cc(N(C)C[C@H]2C=C(N)NC2)ccc1Cl
InChIInChI=1S/C13H18ClN3O/c1-17(8-9-5-13(15)16-7-9)10-3-4-11(14)12(6-10)18-2/h3-6,9,16H,7-8,15H2,1-2H3/t9-/m0/s1
InChIKeyREXLFCPYPZGSAK-VIFPVBQESA-N
MW267.76 g/mol
LogP1.80
Rot. Bonds4

About (3S)-3-[(4-chloro-3-methoxy-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine

(3S)-3-[(4-chloro-3-methoxy-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine (PubChem CID 141317374) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is (3S)-3-[(4-chloro-3-methoxy-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine.

Molecular Properties

Compound Name(3S)-3-[(4-chloro-3-methoxy-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine
PubChem CID141317374
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name(3S)-3-[(4-chloro-3-methoxy-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine
SMILESCOc1cc(N(C)C[C@H]2C=C(N)NC2)ccc1Cl
InChIInChI=1S/C13H18ClN3O/c1-17(8-9-5-13(15)16-7-9)10-3-4-11(14)12(6-10)18-2/h3-6,9,16H,7-8,15H2,1-2H3/t9-/m0/s1
InChIKeyREXLFCPYPZGSAK-VIFPVBQESA-N
XLogP1.80
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[[methyl(naphthalen-2-yl)amino]methyl]-2,3-dihydro-1H-pyrrol-5-amine
CID 141317316
(3S)-3-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-2,3-dihydro-1H-pyrrol-5-amine
CID 141317252
(3R)-3-[(3,4-dichloro-N-propan-2-ylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine
CID 141317255
(4S)-4-[(4-chloro-3-methoxy-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 25016025
2-methoxy-4-N-methyl-4-N-[(2-methylcyclopropyl)methyl]benzene-1,4-diamine
CID 63879607
(3S)-3-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine
CID 141317284
(4S)-4-[(4-chloro-N-ethyl-3-methoxyanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 25016024
N'-(4-chloro-3-methoxyphenyl)-N,N',2-trimethylbutane-1,4-diamine
CID 143421748
2-methoxy-4-N-methyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-diamine
CID 63672016
2-[(3-chloro-4-methoxy-N-methylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221377
N-(chloromethyl)-3,4-dimethoxy-N-methylaniline
CID 115262807
N-(azetidin-3-ylmethyl)-6-methoxy-N-methylnaphthalen-2-amine
CID 115207468

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-chloro-3-methoxy-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine?
The IUPAC name of (3S)-3-[(4-chloro-3-methoxy-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine (CID 141317374) is (3S)-3-[(4-chloro-3-methoxy-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine.
What is the SMILES notation for (3S)-3-[(4-chloro-3-methoxy-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine?
The canonical SMILES for (3S)-3-[(4-chloro-3-methoxy-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine is COc1cc(N(C)C[C@H]2C=C(N)NC2)ccc1Cl.
What is the InChIKey of (3S)-3-[(4-chloro-3-methoxy-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine?
The InChIKey is REXLFCPYPZGSAK-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-17(8-9-5-13(15)16-7-9)10-3-4-11(14)12(6-10)18-2/h3-6,9,16H,7-8,15H2,1-2H3/t9-/m0/s1.
What are the key properties of (3S)-3-[(4-chloro-3-methoxy-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine?
(3S)-3-[(4-chloro-3-methoxy-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine has a molecular weight of 267.76 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-chloro-3-methoxy-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine is sourced from PubChem (CID 141317374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).