2-[3-(oxepan-4-ylamino)phenoxy]acetonitrile

C14H18N2O2 — CID 65081691

IUPAC2-[3-(oxepan-4-ylamino)phenoxy]acetonitrile
SMILESN#CCOc1cccc(NC2CCCOCC2)c1
InChIInChI=1S/C14H18N2O2/c15-7-10-18-14-5-1-3-13(11-14)16-12-4-2-8-17-9-6-12/h1,3,5,11-12,16H,2,4,6,8-10H2
InChIKeyLMQDMBKCIWHCQG-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.57
Rot. Bonds4

About 2-[3-(oxepan-4-ylamino)phenoxy]acetonitrile

2-[3-(oxepan-4-ylamino)phenoxy]acetonitrile (PubChem CID 65081691) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[3-(oxepan-4-ylamino)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-(oxepan-4-ylamino)phenoxy]acetonitrile
PubChem CID65081691
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-[3-(oxepan-4-ylamino)phenoxy]acetonitrile
SMILESN#CCOc1cccc(NC2CCCOCC2)c1
InChIInChI=1S/C14H18N2O2/c15-7-10-18-14-5-1-3-13(11-14)16-12-4-2-8-17-9-6-12/h1,3,5,11-12,16H,2,4,6,8-10H2
InChIKeyLMQDMBKCIWHCQG-UHFFFAOYSA-N
XLogP2.57
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(oxan-4-ylamino)phenoxy]acetonitrile
CID 43608499
2-[3-[(4-ethylcyclohexyl)amino]phenoxy]acetonitrile
CID 43721135
2-[3-[(4-ethylcycloheptyl)amino]phenoxy]acetonitrile
CID 65084149
2-[3-[(3-methylcyclohexyl)amino]phenoxy]acetonitrile
CID 43721143
2-[3-[(3-aminocyclohexyl)amino]phenoxy]acetonitrile
CID 79458944
N-[3-(cyanomethoxy)phenyl]oxane-4-sulfonamide
CID 62047897
2-[3-(oxolan-3-ylmethylamino)phenoxy]acetonitrile
CID 43721253
2-[3-[(2,2-dimethylcyclopentyl)amino]phenoxy]acetonitrile
CID 79860485
N-(3-prop-2-enoxyphenyl)oxolan-3-amine
CID 115688918
2-[3-[(oxan-4-ylmethylamino)methyl]phenoxy]acetonitrile
CID 63725761
2-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenoxy]acetonitrile
CID 82010776
N-(3-propan-2-ylphenyl)oxepan-4-amine
CID 65076670

Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxepan-4-ylamino)phenoxy]acetonitrile?
The IUPAC name of 2-[3-(oxepan-4-ylamino)phenoxy]acetonitrile (CID 65081691) is 2-[3-(oxepan-4-ylamino)phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-(oxepan-4-ylamino)phenoxy]acetonitrile?
The canonical SMILES for 2-[3-(oxepan-4-ylamino)phenoxy]acetonitrile is N#CCOc1cccc(NC2CCCOCC2)c1.
What is the InChIKey of 2-[3-(oxepan-4-ylamino)phenoxy]acetonitrile?
The InChIKey is LMQDMBKCIWHCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c15-7-10-18-14-5-1-3-13(11-14)16-12-4-2-8-17-9-6-12/h1,3,5,11-12,16H,2,4,6,8-10H2.
What are the key properties of 2-[3-(oxepan-4-ylamino)phenoxy]acetonitrile?
2-[3-(oxepan-4-ylamino)phenoxy]acetonitrile has a molecular weight of 246.31 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxepan-4-ylamino)phenoxy]acetonitrile is sourced from PubChem (CID 65081691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).