(S)-(3-chlorophenyl)-[(2S)-1-[1-(3,5-difluorophenyl)pentyl]azetidin-2-yl]methanamine

C21H25ClF2N2 — CID 10193971

IUPAC(S)-(3-chlorophenyl)-[(2S)-1-[1-(3,5-difluorophenyl)pentyl]azetidin-2-yl]methanamine
SMILESCCCCC(c1cc(F)cc(F)c1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIInChI=1S/C21H25ClF2N2/c1-2-3-7-19(15-11-17(23)13-18(24)12-15)26-9-8-20(26)21(25)14-5-4-6-16(22)10-14/h4-6,10-13,19-21H,2-3,7-9,25H2,1H3/t19?,20-,21-/m0/s1
InChIKeyMIVIAMQRVRLGHV-AKQSQHNNSA-N
MW378.89 g/mol
LogP5.62
Rot. Bonds7

About (S)-(3-chlorophenyl)-[(2S)-1-[1-(3,5-difluorophenyl)pentyl]azetidin-2-yl]methanamine

(S)-(3-chlorophenyl)-[(2S)-1-[1-(3,5-difluorophenyl)pentyl]azetidin-2-yl]methanamine (PubChem CID 10193971) has the molecular formula C21H25ClF2N2 and a molecular weight of 378.89 g/mol. Its IUPAC name is (S)-(3-chlorophenyl)-[(2S)-1-[1-(3,5-difluorophenyl)pentyl]azetidin-2-yl]methanamine.

Molecular Properties

Compound Name(S)-(3-chlorophenyl)-[(2S)-1-[1-(3,5-difluorophenyl)pentyl]azetidin-2-yl]methanamine
PubChem CID10193971
Molecular FormulaC21H25ClF2N2
Molecular Weight378.89 g/mol
Exact Mass378.17
IUPAC Name(S)-(3-chlorophenyl)-[(2S)-1-[1-(3,5-difluorophenyl)pentyl]azetidin-2-yl]methanamine
SMILESCCCCC(c1cc(F)cc(F)c1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIInChI=1S/C21H25ClF2N2/c1-2-3-7-19(15-11-17(23)13-18(24)12-15)26-9-8-20(26)21(25)14-5-4-6-16(22)10-14/h4-6,10-13,19-21H,2-3,7-9,25H2,1H3/t19?,20-,21-/m0/s1
InChIKeyMIVIAMQRVRLGHV-AKQSQHNNSA-N
XLogP5.62
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.89
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Norchlorcyclizine
CID 9340
Norchlorcyclizine, (-)-
CID 668697
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CID 44414719
1-(2-(3-Chlorophenyl)-1-phenylethyl)piperazine
CID 44414720
N~1~,N~2~-bis(3-chlorobenzyl)-1,2-ethanediamine
CID 4356156
Norchlorcyclizine, (+)-
CID 6540880
(S)-[(2S)-1-benzhydrylazetidin-2-yl]-(3-chlorophenyl)methanamine
CID 10150260
(S)-(3-chlorophenyl)-[(2S)-1-(1-phenylpropyl)azetidin-2-yl]methanamine
CID 10286440
(S)-[(2S)-1-benzhydrylazetidin-2-yl]-(3,5-difluorophenyl)methanamine
CID 10286996
(S)-(3-chlorophenyl)-[(2S)-1-(1-phenylpentyl)azetidin-2-yl]methanamine
CID 44337163
(S)-(3-chlorophenyl)-[(2S)-1-[1-(3-fluorophenyl)pentyl]azetidin-2-yl]methanamine
CID 44337249
(S)-(3-chlorophenyl)-[(2S)-1-(1-phenylbutyl)azetidin-2-yl]methanamine
CID 44337473

Frequently Asked Questions

What is the IUPAC name of (S)-(3-chlorophenyl)-[(2S)-1-[1-(3,5-difluorophenyl)pentyl]azetidin-2-yl]methanamine?
The IUPAC name of (S)-(3-chlorophenyl)-[(2S)-1-[1-(3,5-difluorophenyl)pentyl]azetidin-2-yl]methanamine (CID 10193971) is (S)-(3-chlorophenyl)-[(2S)-1-[1-(3,5-difluorophenyl)pentyl]azetidin-2-yl]methanamine.
What is the SMILES notation for (S)-(3-chlorophenyl)-[(2S)-1-[1-(3,5-difluorophenyl)pentyl]azetidin-2-yl]methanamine?
The canonical SMILES for (S)-(3-chlorophenyl)-[(2S)-1-[1-(3,5-difluorophenyl)pentyl]azetidin-2-yl]methanamine is CCCCC(c1cc(F)cc(F)c1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1.
What is the InChIKey of (S)-(3-chlorophenyl)-[(2S)-1-[1-(3,5-difluorophenyl)pentyl]azetidin-2-yl]methanamine?
The InChIKey is MIVIAMQRVRLGHV-AKQSQHNNSA-N. The full InChI is InChI=1S/C21H25ClF2N2/c1-2-3-7-19(15-11-17(23)13-18(24)12-15)26-9-8-20(26)21(25)14-5-4-6-16(22)10-14/h4-6,10-13,19-21H,2-3,7-9,25H2,1H3/t19?,20-,21-/m0/s1.
What are the key properties of (S)-(3-chlorophenyl)-[(2S)-1-[1-(3,5-difluorophenyl)pentyl]azetidin-2-yl]methanamine?
(S)-(3-chlorophenyl)-[(2S)-1-[1-(3,5-difluorophenyl)pentyl]azetidin-2-yl]methanamine has a molecular weight of 378.89 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(3-chlorophenyl)-[(2S)-1-[1-(3,5-difluorophenyl)pentyl]azetidin-2-yl]methanamine is sourced from PubChem (CID 10193971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).