3-[3-chloro-2-[(cyclopropylamino)methyl]phenoxy]azepan-2-one

C16H21ClN2O2 — CID 114319224

IUPAC3-[3-chloro-2-[(cyclopropylamino)methyl]phenoxy]azepan-2-one
SMILESO=C1NCCCCC1Oc1cccc(Cl)c1CNC1CC1
InChIInChI=1S/C16H21ClN2O2/c17-13-4-3-6-14(12(13)10-19-11-7-8-11)21-15-5-1-2-9-18-16(15)20/h3-4,6,11,15,19H,1-2,5,7-10H2,(H,18,20)
InChIKeyRTGYHLWDZBDCNV-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.64
Rot. Bonds5

About 3-[3-chloro-2-[(cyclopropylamino)methyl]phenoxy]azepan-2-one

3-[3-chloro-2-[(cyclopropylamino)methyl]phenoxy]azepan-2-one (PubChem CID 114319224) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 3-[3-chloro-2-[(cyclopropylamino)methyl]phenoxy]azepan-2-one.

Molecular Properties

Compound Name3-[3-chloro-2-[(cyclopropylamino)methyl]phenoxy]azepan-2-one
PubChem CID114319224
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name3-[3-chloro-2-[(cyclopropylamino)methyl]phenoxy]azepan-2-one
SMILESO=C1NCCCCC1Oc1cccc(Cl)c1CNC1CC1
InChIInChI=1S/C16H21ClN2O2/c17-13-4-3-6-14(12(13)10-19-11-7-8-11)21-15-5-1-2-9-18-16(15)20/h3-4,6,11,15,19H,1-2,5,7-10H2,(H,18,20)
InChIKeyRTGYHLWDZBDCNV-UHFFFAOYSA-N
XLogP2.64
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]azepan-2-one
CID 61390925
N-[[2-chloro-6-(cyclopentylmethoxy)phenyl]methyl]cyclopropanamine
CID 114319363
3-(2,4,5-trichlorophenoxy)azepan-2-one
CID 24595387
N-[(2,6-dichlorophenyl)methyl]piperidin-4-amine
CID 66519808
N-[[2-chloro-6-(2-fluorophenoxy)phenyl]methyl]cyclopropanamine
CID 43282911
N-[[2-chloro-6-(2-pyridin-4-ylethoxy)phenyl]methyl]cyclopropanamine
CID 114319356
N-[[2-chloro-6-(2,3-dimethylphenoxy)phenyl]methyl]cyclopropanamine
CID 43282801
N-[[2-chloro-6-(3-fluoropropoxy)phenyl]methyl]cyclopropanamine
CID 114319278
N-[(2-chloro-6-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 103291927
N-[[2-chloro-6-(3-methylphenoxy)phenyl]methyl]cyclopropanamine
CID 43283118
1-[3-chloro-2-[(cyclopropylamino)methyl]phenoxy]propan-2-ol
CID 114319207
N-[(2-chloro-6-methoxyphenyl)methyl]-1,1-dioxothian-4-amine
CID 104815757

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-[(cyclopropylamino)methyl]phenoxy]azepan-2-one?
The IUPAC name of 3-[3-chloro-2-[(cyclopropylamino)methyl]phenoxy]azepan-2-one (CID 114319224) is 3-[3-chloro-2-[(cyclopropylamino)methyl]phenoxy]azepan-2-one.
What is the SMILES notation for 3-[3-chloro-2-[(cyclopropylamino)methyl]phenoxy]azepan-2-one?
The canonical SMILES for 3-[3-chloro-2-[(cyclopropylamino)methyl]phenoxy]azepan-2-one is O=C1NCCCCC1Oc1cccc(Cl)c1CNC1CC1.
What is the InChIKey of 3-[3-chloro-2-[(cyclopropylamino)methyl]phenoxy]azepan-2-one?
The InChIKey is RTGYHLWDZBDCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c17-13-4-3-6-14(12(13)10-19-11-7-8-11)21-15-5-1-2-9-18-16(15)20/h3-4,6,11,15,19H,1-2,5,7-10H2,(H,18,20).
What are the key properties of 3-[3-chloro-2-[(cyclopropylamino)methyl]phenoxy]azepan-2-one?
3-[3-chloro-2-[(cyclopropylamino)methyl]phenoxy]azepan-2-one has a molecular weight of 308.81 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-[(cyclopropylamino)methyl]phenoxy]azepan-2-one is sourced from PubChem (CID 114319224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).