2-[(S)-amino(oxan-4-yl)methyl]-4-chloroaniline;hydrochloride

C12H18Cl2N2O — CID 171244368

IUPAC2-[(S)-amino(oxan-4-yl)methyl]-4-chloroaniline;hydrochloride
SMILESCl.Nc1ccc(Cl)cc1[C@@H](N)C1CCOCC1
InChIInChI=1S/C12H17ClN2O.ClH/c13-9-1-2-11(14)10(7-9)12(15)8-3-5-16-6-4-8;/h1-2,7-8,12H,3-6,14-15H2;1H/t12-;/m0./s1
InChIKeyWUEKOTGTQFGQLY-YDALLXLXSA-N
MW277.19 g/mol
LogP2.77
Rot. Bonds2

About 2-[(S)-amino(oxan-4-yl)methyl]-4-chloroaniline;hydrochloride

2-[(S)-amino(oxan-4-yl)methyl]-4-chloroaniline;hydrochloride (PubChem CID 171244368) has the molecular formula C12H18Cl2N2O and a molecular weight of 277.19 g/mol. Its IUPAC name is 2-[(S)-amino(oxan-4-yl)methyl]-4-chloroaniline;hydrochloride.

Molecular Properties

Compound Name2-[(S)-amino(oxan-4-yl)methyl]-4-chloroaniline;hydrochloride
PubChem CID171244368
Molecular FormulaC12H18Cl2N2O
Molecular Weight277.19 g/mol
Exact Mass276.08
IUPAC Name2-[(S)-amino(oxan-4-yl)methyl]-4-chloroaniline;hydrochloride
SMILESCl.Nc1ccc(Cl)cc1[C@@H](N)C1CCOCC1
InChIInChI=1S/C12H17ClN2O.ClH/c13-9-1-2-11(14)10(7-9)12(15)8-3-5-16-6-4-8;/h1-2,7-8,12H,3-6,14-15H2;1H/t12-;/m0./s1
InChIKeyWUEKOTGTQFGQLY-YDALLXLXSA-N
XLogP2.77
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(S)-amino(cyclopentyl)methyl]-4-chloroaniline
CID 171233850
2-[(R)-amino(cyclopentyl)methyl]-4-chloroaniline
CID 171214222
(R)-(2-bromo-5-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171247641
(R)-(2,4-dichlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171250540
(S)-(4-chloro-2-fluorophenyl)-(oxan-4-yl)methanamine
CID 131258219
(S)-(2-bromo-4-chlorophenyl)-(oxan-4-yl)methanamine
CID 131257336
(S)-(5-chloro-2-methoxyphenyl)-(oxan-4-yl)methanamine
CID 171244638
(R)-oxan-4-yl-(2,3,5-trichlorophenyl)methanamine
CID 171251001
2-[(S)-amino(oxan-4-yl)methyl]-4,6-dichlorophenol
CID 171238699
(S)-(3-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171239392
2-[amino(cyclopropyl)methyl]-5-chloroaniline
CID 55270347
(S)-(2-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171241068

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(oxan-4-yl)methyl]-4-chloroaniline;hydrochloride?
The IUPAC name of 2-[(S)-amino(oxan-4-yl)methyl]-4-chloroaniline;hydrochloride (CID 171244368) is 2-[(S)-amino(oxan-4-yl)methyl]-4-chloroaniline;hydrochloride.
What is the SMILES notation for 2-[(S)-amino(oxan-4-yl)methyl]-4-chloroaniline;hydrochloride?
The canonical SMILES for 2-[(S)-amino(oxan-4-yl)methyl]-4-chloroaniline;hydrochloride is Cl.Nc1ccc(Cl)cc1[C@@H](N)C1CCOCC1.
What is the InChIKey of 2-[(S)-amino(oxan-4-yl)methyl]-4-chloroaniline;hydrochloride?
The InChIKey is WUEKOTGTQFGQLY-YDALLXLXSA-N. The full InChI is InChI=1S/C12H17ClN2O.ClH/c13-9-1-2-11(14)10(7-9)12(15)8-3-5-16-6-4-8;/h1-2,7-8,12H,3-6,14-15H2;1H/t12-;/m0./s1.
What are the key properties of 2-[(S)-amino(oxan-4-yl)methyl]-4-chloroaniline;hydrochloride?
2-[(S)-amino(oxan-4-yl)methyl]-4-chloroaniline;hydrochloride has a molecular weight of 277.19 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(oxan-4-yl)methyl]-4-chloroaniline;hydrochloride is sourced from PubChem (CID 171244368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).