N-[(1S)-1-(2-chlorophenyl)ethyl]oxepan-4-amine

C14H20ClNO — CID 81377433

IUPACN-[(1S)-1-(2-chlorophenyl)ethyl]oxepan-4-amine
SMILESC[C@H](NC1CCCOCC1)c1ccccc1Cl
InChIInChI=1S/C14H20ClNO/c1-11(13-6-2-3-7-14(13)15)16-12-5-4-9-17-10-8-12/h2-3,6-7,11-12,16H,4-5,8-10H2,1H3/t11-,12?/m0/s1
InChIKeyHWXYCRUGCJYKIZ-PXYINDEMSA-N
MW253.77 g/mol
LogP3.56
Rot. Bonds3

About N-[(1S)-1-(2-chlorophenyl)ethyl]oxepan-4-amine

N-[(1S)-1-(2-chlorophenyl)ethyl]oxepan-4-amine (PubChem CID 81377433) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is N-[(1S)-1-(2-chlorophenyl)ethyl]oxepan-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2-chlorophenyl)ethyl]oxepan-4-amine
PubChem CID81377433
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC NameN-[(1S)-1-(2-chlorophenyl)ethyl]oxepan-4-amine
SMILESC[C@H](NC1CCCOCC1)c1ccccc1Cl
InChIInChI=1S/C14H20ClNO/c1-11(13-6-2-3-7-14(13)15)16-12-5-4-9-17-10-8-12/h2-3,6-7,11-12,16H,4-5,8-10H2,1H3/t11-,12?/m0/s1
InChIKeyHWXYCRUGCJYKIZ-PXYINDEMSA-N
XLogP3.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2-chlorophenyl)ethyl]oxan-4-amine
CID 43608488
N-[1-(2-bromophenyl)ethyl]oxepan-4-amine
CID 65081524
N-[(1S)-1-(2-methylphenyl)ethyl]oxan-4-amine
CID 81374300
N-[(1R)-1-(2-methylphenyl)ethyl]oxan-4-amine
CID 81373739
N-[(1R)-1-(2-chlorophenyl)ethyl]thian-4-amine
CID 81376998
N-[(1R)-1-(2-bromophenyl)ethyl]oxan-4-amine
CID 81379308
N-[1-(2-chlorophenyl)ethyl]spiro[4.5]decan-8-amine
CID 114817141
4-tert-butyl-N-[1-(2-chlorophenyl)ethyl]cycloheptan-1-amine
CID 65089807
N-[(1S)-1-(2-methoxyphenyl)ethyl]oxan-4-amine
CID 81397820
N-[1-(2,3,4-trichlorophenyl)ethyl]oxan-4-amine
CID 43778517
N-[1-(2-chlorophenyl)ethyl]thian-3-amine
CID 62873606
N-[1-(2-chlorophenyl)ethyl]-1-oxothian-4-amine
CID 54981846

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-chlorophenyl)ethyl]oxepan-4-amine?
The IUPAC name of N-[(1S)-1-(2-chlorophenyl)ethyl]oxepan-4-amine (CID 81377433) is N-[(1S)-1-(2-chlorophenyl)ethyl]oxepan-4-amine.
What is the SMILES notation for N-[(1S)-1-(2-chlorophenyl)ethyl]oxepan-4-amine?
The canonical SMILES for N-[(1S)-1-(2-chlorophenyl)ethyl]oxepan-4-amine is C[C@H](NC1CCCOCC1)c1ccccc1Cl.
What is the InChIKey of N-[(1S)-1-(2-chlorophenyl)ethyl]oxepan-4-amine?
The InChIKey is HWXYCRUGCJYKIZ-PXYINDEMSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-11(13-6-2-3-7-14(13)15)16-12-5-4-9-17-10-8-12/h2-3,6-7,11-12,16H,4-5,8-10H2,1H3/t11-,12?/m0/s1.
What are the key properties of N-[(1S)-1-(2-chlorophenyl)ethyl]oxepan-4-amine?
N-[(1S)-1-(2-chlorophenyl)ethyl]oxepan-4-amine has a molecular weight of 253.77 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-chlorophenyl)ethyl]oxepan-4-amine is sourced from PubChem (CID 81377433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).