(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)pyrrolidin-3-amine

C15H22ClFN2O — CID 11278008

IUPAC(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)pyrrolidin-3-amine
SMILESCOCC(C)N(Cc1ccc(F)cc1Cl)[C@H]1CCNC1
InChIInChI=1S/C15H22ClFN2O/c1-11(10-20-2)19(14-5-6-18-8-14)9-12-3-4-13(17)7-15(12)16/h3-4,7,11,14,18H,5-6,8-10H2,1-2H3/t11?,14-/m0/s1
InChIKeyOGTLRYUCDAPIJH-IAXJKZSUSA-N
MW300.81 g/mol
LogP2.68
Rot. Bonds6

About (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)pyrrolidin-3-amine

(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)pyrrolidin-3-amine (PubChem CID 11278008) has the molecular formula C15H22ClFN2O and a molecular weight of 300.81 g/mol. Its IUPAC name is (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)pyrrolidin-3-amine
PubChem CID11278008
Molecular FormulaC15H22ClFN2O
Molecular Weight300.81 g/mol
Exact Mass300.14
IUPAC Name(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)pyrrolidin-3-amine
SMILESCOCC(C)N(Cc1ccc(F)cc1Cl)[C@H]1CCNC1
InChIInChI=1S/C15H22ClFN2O/c1-11(10-20-2)19(14-5-6-18-8-14)9-12-3-4-13(17)7-15(12)16/h3-4,7,11,14,18H,5-6,8-10H2,1-2H3/t11?,14-/m0/s1
InChIKeyOGTLRYUCDAPIJH-IAXJKZSUSA-N
XLogP2.68
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)pyrrolidin-3-amine?
The IUPAC name of (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)pyrrolidin-3-amine (CID 11278008) is (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)pyrrolidin-3-amine is COCC(C)N(Cc1ccc(F)cc1Cl)[C@H]1CCNC1.
What is the InChIKey of (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)pyrrolidin-3-amine?
The InChIKey is OGTLRYUCDAPIJH-IAXJKZSUSA-N. The full InChI is InChI=1S/C15H22ClFN2O/c1-11(10-20-2)19(14-5-6-18-8-14)9-12-3-4-13(17)7-15(12)16/h3-4,7,11,14,18H,5-6,8-10H2,1-2H3/t11?,14-/m0/s1.
What are the key properties of (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)pyrrolidin-3-amine?
(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)pyrrolidin-3-amine has a molecular weight of 300.81 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)pyrrolidin-3-amine is sourced from PubChem (CID 11278008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).