N-[[4-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine

C15H22N2O — CID 62974165

IUPACN-[[4-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine
SMILESc1cc(N2CCCOCC2)ccc1CNC1CC1
InChIInChI=1S/C15H22N2O/c1-8-17(9-11-18-10-1)15-6-2-13(3-7-15)12-16-14-4-5-14/h2-3,6-7,14,16H,1,4-5,8-12H2
InChIKeyZEHGQSNDRVBTRZ-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.17
Rot. Bonds4

About N-[[4-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine

N-[[4-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine (PubChem CID 62974165) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is N-[[4-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine
PubChem CID62974165
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC NameN-[[4-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine
SMILESc1cc(N2CCCOCC2)ccc1CNC1CC1
InChIInChI=1S/C15H22N2O/c1-8-17(9-11-18-10-1)15-6-2-13(3-7-15)12-16-14-4-5-14/h2-3,6-7,14,16H,1,4-5,8-12H2
InChIKeyZEHGQSNDRVBTRZ-UHFFFAOYSA-N
XLogP2.17
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(4-methylazepan-1-yl)phenyl]methyl]cyclopropanamine
CID 63624297
N-[[4-(4,4-dimethylazepan-1-yl)phenyl]methyl]cyclopropanamine
CID 65282584
N-[(3-chloro-4-morpholin-4-ylphenyl)methyl]cyclopropanamine
CID 81152518
N-[[4-(4-ethylpiperidin-1-yl)phenyl]methyl]cyclopropanamine
CID 61422129
4-[4-(bromomethyl)phenyl]-1,4-oxazepane
CID 107082990
N-[(2-chloro-4-morpholin-4-ylphenyl)methyl]cyclopropanamine
CID 114064576
1-[4-[(cyclopropylamino)methyl]phenyl]-4-methylazepan-4-ol
CID 107405481
N-[[4-(4-tert-butylpiperazin-1-yl)phenyl]methyl]cyclopropanamine
CID 61432717
(4-morpholin-4-ylphenyl)methylurea
CID 142276122
1-[4-[4-[(cyclopropylamino)methyl]phenyl]piperazin-1-yl]ethanone
CID 43280982
N-[(4-morpholin-4-ylphenyl)methyl]cyclohexanecarboxamide
CID 110405120
N-[[4-bromo-2-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine
CID 55153715

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine (CID 62974165) is N-[[4-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine is c1cc(N2CCCOCC2)ccc1CNC1CC1.
What is the InChIKey of N-[[4-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine?
The InChIKey is ZEHGQSNDRVBTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-8-17(9-11-18-10-1)15-6-2-13(3-7-15)12-16-14-4-5-14/h2-3,6-7,14,16H,1,4-5,8-12H2.
What are the key properties of N-[[4-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine?
N-[[4-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine has a molecular weight of 246.35 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 62974165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).