[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone

C15H21ClN2O2 — CID 124611154

IUPAC[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(Cl)cc1C(=O)N1CC[C@@H](CN)C1
InChIInChI=1S/C15H21ClN2O2/c1-10(2)20-14-4-3-12(16)7-13(14)15(19)18-6-5-11(8-17)9-18/h3-4,7,10-11H,5-6,8-9,17H2,1-2H3/t11-/m0/s1
InChIKeyKSMNFSYKOAARMM-NSHDSACASA-N
MW296.80 g/mol
LogP2.55
Rot. Bonds4

About [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone

[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone (PubChem CID 124611154) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone
PubChem CID124611154
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(Cl)cc1C(=O)N1CC[C@@H](CN)C1
InChIInChI=1S/C15H21ClN2O2/c1-10(2)20-14-4-3-12(16)7-13(14)15(19)18-6-5-11(8-17)9-18/h3-4,7,10-11H,5-6,8-9,17H2,1-2H3/t11-/m0/s1
InChIKeyKSMNFSYKOAARMM-NSHDSACASA-N
XLogP2.55
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-aminopyrrolidin-1-yl)-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride
CID 119482552
(5-chloro-2-propan-2-yloxyphenyl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124612547
[3-(aminomethyl)pyrrolidin-1-yl]-(2,5-dichlorophenyl)methanone
CID 55030511
(5-chloro-2-propan-2-yloxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119644440
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride
CID 120814221
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 119485433
(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 124611655
(5-chloro-2-propan-2-yloxyphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576533
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride
CID 120803960
[3-(aminomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 62504749
(3-aminopiperidin-1-yl)-[5-chloro-2-(difluoromethoxy)phenyl]methanone
CID 119378235
[3-(aminomethyl)pyrrolidin-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 62918972

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone?
The IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone (CID 124611154) is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone is CC(C)Oc1ccc(Cl)cc1C(=O)N1CC[C@@H](CN)C1.
What is the InChIKey of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone?
The InChIKey is KSMNFSYKOAARMM-NSHDSACASA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-10(2)20-14-4-3-12(16)7-13(14)15(19)18-6-5-11(8-17)9-18/h3-4,7,10-11H,5-6,8-9,17H2,1-2H3/t11-/m0/s1.
What are the key properties of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone?
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone has a molecular weight of 296.80 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 124611154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).