(S)-(3-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride

C12H17Cl2NO — CID 171239392

IUPAC(S)-(3-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
SMILESCl.N[C@H](c1cccc(Cl)c1)C1CCOCC1
InChIInChI=1S/C12H16ClNO.ClH/c13-11-3-1-2-10(8-11)12(14)9-4-6-15-7-5-9;/h1-3,8-9,12H,4-7,14H2;1H/t12-;/m0./s1
InChIKeySPIWHZNKSMCUQC-YDALLXLXSA-N
MW262.18 g/mol
LogP3.19
Rot. Bonds2

About (S)-(3-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride

(S)-(3-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride (PubChem CID 171239392) has the molecular formula C12H17Cl2NO and a molecular weight of 262.18 g/mol. Its IUPAC name is (S)-(3-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name(S)-(3-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
PubChem CID171239392
Molecular FormulaC12H17Cl2NO
Molecular Weight262.18 g/mol
Exact Mass261.07
IUPAC Name(S)-(3-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
SMILESCl.N[C@H](c1cccc(Cl)c1)C1CCOCC1
InChIInChI=1S/C12H16ClNO.ClH/c13-11-3-1-2-10(8-11)12(14)9-4-6-15-7-5-9;/h1-3,8-9,12H,4-7,14H2;1H/t12-;/m0./s1
InChIKeySPIWHZNKSMCUQC-YDALLXLXSA-N
XLogP3.19
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.18
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-(3,5-dichlorophenyl)-(oxan-4-yl)methanamine
CID 131424758
(R)-(3-iodophenyl)-(oxan-4-yl)methanamine
CID 131503127
(3-bromophenyl)-(oxan-4-yl)methanamine
CID 63934860
(S)-(3-fluorophenyl)-(oxan-4-yl)methanamine
CID 95255362
(3,4-dichlorophenyl)-(oxan-4-yl)methanamine
CID 62906187
(R)-(3-chlorophenyl)-piperidin-4-ylmethanamine
CID 171314128
[3-(aminomethyl)phenyl]-(oxan-4-yl)methanamine
CID 116937010
(R)-(3-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine
CID 131491152
(3-cyclobutylphenyl)-(oxan-4-yl)methanamine
CID 114603376
(S)-(3-chloro-5-fluorophenyl)-(oxan-4-yl)methanamine
CID 131582090
(R)-naphthalen-2-yl(oxan-4-yl)methanamine;hydrochloride
CID 171246772
(S)-(4-chloro-3-fluorophenyl)-(oxan-4-yl)methanamine
CID 131292483

Frequently Asked Questions

What is the IUPAC name of (S)-(3-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride?
The IUPAC name of (S)-(3-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride (CID 171239392) is (S)-(3-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride.
What is the SMILES notation for (S)-(3-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride?
The canonical SMILES for (S)-(3-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride is Cl.N[C@H](c1cccc(Cl)c1)C1CCOCC1.
What is the InChIKey of (S)-(3-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride?
The InChIKey is SPIWHZNKSMCUQC-YDALLXLXSA-N. The full InChI is InChI=1S/C12H16ClNO.ClH/c13-11-3-1-2-10(8-11)12(14)9-4-6-15-7-5-9;/h1-3,8-9,12H,4-7,14H2;1H/t12-;/m0./s1.
What are the key properties of (S)-(3-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride?
(S)-(3-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride has a molecular weight of 262.18 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(3-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride is sourced from PubChem (CID 171239392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).