1-[1-(4-chlorophenyl)pyrrolidin-3-yl]butan-2-amine

C14H21ClN2 — CID 83981425

IUPAC1-[1-(4-chlorophenyl)pyrrolidin-3-yl]butan-2-amine
SMILESCCC(N)CC1CCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H21ClN2/c1-2-13(16)9-11-7-8-17(10-11)14-5-3-12(15)4-6-14/h3-6,11,13H,2,7-10,16H2,1H3
InChIKeyPVLZUARDYGVWQZ-UHFFFAOYSA-N
MW252.79 g/mol
LogP3.29
Rot. Bonds4

About 1-[1-(4-chlorophenyl)pyrrolidin-3-yl]butan-2-amine

1-[1-(4-chlorophenyl)pyrrolidin-3-yl]butan-2-amine (PubChem CID 83981425) has the molecular formula C14H21ClN2 and a molecular weight of 252.79 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)pyrrolidin-3-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)pyrrolidin-3-yl]butan-2-amine
PubChem CID83981425
Molecular FormulaC14H21ClN2
Molecular Weight252.79 g/mol
Exact Mass252.14
IUPAC Name1-[1-(4-chlorophenyl)pyrrolidin-3-yl]butan-2-amine
SMILESCCC(N)CC1CCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H21ClN2/c1-2-13(16)9-11-7-8-17(10-11)14-5-3-12(15)4-6-14/h3-6,11,13H,2,7-10,16H2,1H3
InChIKeyPVLZUARDYGVWQZ-UHFFFAOYSA-N
XLogP3.29
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.79
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)pyrrolidin-3-yl]butan-2-amine?
The IUPAC name of 1-[1-(4-chlorophenyl)pyrrolidin-3-yl]butan-2-amine (CID 83981425) is 1-[1-(4-chlorophenyl)pyrrolidin-3-yl]butan-2-amine.
What is the SMILES notation for 1-[1-(4-chlorophenyl)pyrrolidin-3-yl]butan-2-amine?
The canonical SMILES for 1-[1-(4-chlorophenyl)pyrrolidin-3-yl]butan-2-amine is CCC(N)CC1CCN(c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[1-(4-chlorophenyl)pyrrolidin-3-yl]butan-2-amine?
The InChIKey is PVLZUARDYGVWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2/c1-2-13(16)9-11-7-8-17(10-11)14-5-3-12(15)4-6-14/h3-6,11,13H,2,7-10,16H2,1H3.
What are the key properties of 1-[1-(4-chlorophenyl)pyrrolidin-3-yl]butan-2-amine?
1-[1-(4-chlorophenyl)pyrrolidin-3-yl]butan-2-amine has a molecular weight of 252.79 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)pyrrolidin-3-yl]butan-2-amine is sourced from PubChem (CID 83981425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).