1-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]propan-2-one

C14H18ClNO — CID 117382848

IUPAC1-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(CN2CCCC2)c(Cl)c1
InChIInChI=1S/C14H18ClNO/c1-11(17)8-12-4-5-13(14(15)9-12)10-16-6-2-3-7-16/h4-5,9H,2-3,6-8,10H2,1H3
InChIKeyQHGPDEVPXVFHSI-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.07
Rot. Bonds4

About 1-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]propan-2-one

1-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]propan-2-one (PubChem CID 117382848) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 1-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]propan-2-one
PubChem CID117382848
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name1-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(CN2CCCC2)c(Cl)c1
InChIInChI=1S/C14H18ClNO/c1-11(17)8-12-4-5-13(14(15)9-12)10-16-6-2-3-7-16/h4-5,9H,2-3,6-8,10H2,1H3
InChIKeyQHGPDEVPXVFHSI-UHFFFAOYSA-N
XLogP3.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-3-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]propanoic acid
CID 117478260
methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate
CID 21182738
(3-chloro-4-methylphenyl)-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 59278521
2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 117422866
[3-chloro-4-(hydroxymethyl)phenyl]methanol;[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]methanol;cyclopentane
CID 163701313
1-[[4-(aminomethyl)-2-chlorophenyl]methyl]piperidine-4-carboxamide
CID 102662708
N-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]hydroxylamine
CID 143565225
1-[(2,4-dichlorophenyl)methyl]azetidine
CID 127007358
1-[2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazine
CID 117492854
4-(azepan-1-ylmethyl)-3-chloroaniline
CID 28721850
2-[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 117480206
1-[2-nitro-4-(piperidin-1-ylmethyl)phenyl]propan-2-one
CID 70128585

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]propan-2-one?
The IUPAC name of 1-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]propan-2-one (CID 117382848) is 1-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]propan-2-one is CC(=O)Cc1ccc(CN2CCCC2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]propan-2-one?
The InChIKey is QHGPDEVPXVFHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-11(17)8-12-4-5-13(14(15)9-12)10-16-6-2-3-7-16/h4-5,9H,2-3,6-8,10H2,1H3.
What are the key properties of 1-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]propan-2-one?
1-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]propan-2-one has a molecular weight of 251.76 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]propan-2-one is sourced from PubChem (CID 117382848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).