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

C18H28N2 — CID 65282584

IUPACN-[[4-(4,4-dimethylazepan-1-yl)phenyl]methyl]cyclopropanamine
SMILESCC1(C)CCCN(c2ccc(CNC3CC3)cc2)CC1
InChIInChI=1S/C18H28N2/c1-18(2)10-3-12-20(13-11-18)17-8-4-15(5-9-17)14-19-16-6-7-16/h4-5,8-9,16,19H,3,6-7,10-14H2,1-2H3
InChIKeyVAXMFASVXDCUPL-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.96
Rot. Bonds4

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

N-[[4-(4,4-dimethylazepan-1-yl)phenyl]methyl]cyclopropanamine (PubChem CID 65282584) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is N-[[4-(4,4-dimethylazepan-1-yl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-(4,4-dimethylazepan-1-yl)phenyl]methyl]cyclopropanamine
PubChem CID65282584
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC NameN-[[4-(4,4-dimethylazepan-1-yl)phenyl]methyl]cyclopropanamine
SMILESCC1(C)CCCN(c2ccc(CNC3CC3)cc2)CC1
InChIInChI=1S/C18H28N2/c1-18(2)10-3-12-20(13-11-18)17-8-4-15(5-9-17)14-19-16-6-7-16/h4-5,8-9,16,19H,3,6-7,10-14H2,1-2H3
InChIKeyVAXMFASVXDCUPL-UHFFFAOYSA-N
XLogP3.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-[4-[(cyclopropylamino)methyl]phenyl]-4-methylazepan-4-ol
CID 107405481
N-[[4-(4-methylazepan-1-yl)phenyl]methyl]cyclopropanamine
CID 63624297
1-[4-(bromomethyl)phenyl]-4,4-dimethylazepane
CID 107084123
N-[[4-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine
CID 62974165
N-[[4-(4-ethylpiperidin-1-yl)phenyl]methyl]cyclopropanamine
CID 61422129
N-[[4-(4-tert-butylpiperazin-1-yl)phenyl]methyl]cyclopropanamine
CID 61432717
N-[[4-(4,4-dimethylpiperidin-1-yl)-3-methylphenyl]methyl]cyclopropanamine
CID 62932457
N-[[4-(4,4-dimethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 63069986
1-[4-[4-[(cyclopropylamino)methyl]phenyl]piperazin-1-yl]ethanone
CID 43280982
N-[[4-(3-methylazetidin-1-yl)phenyl]methyl]cyclopropanamine
CID 106913366
1-methyl-N-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-3-amine
CID 61462297
4-[4-[(cyclopropylamino)methyl]phenyl]-1-methyl-1,4-diazepan-2-one
CID 102889713

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4,4-dimethylazepan-1-yl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-(4,4-dimethylazepan-1-yl)phenyl]methyl]cyclopropanamine (CID 65282584) is N-[[4-(4,4-dimethylazepan-1-yl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-(4,4-dimethylazepan-1-yl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-(4,4-dimethylazepan-1-yl)phenyl]methyl]cyclopropanamine is CC1(C)CCCN(c2ccc(CNC3CC3)cc2)CC1.
What is the InChIKey of N-[[4-(4,4-dimethylazepan-1-yl)phenyl]methyl]cyclopropanamine?
The InChIKey is VAXMFASVXDCUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-18(2)10-3-12-20(13-11-18)17-8-4-15(5-9-17)14-19-16-6-7-16/h4-5,8-9,16,19H,3,6-7,10-14H2,1-2H3.
What are the key properties of N-[[4-(4,4-dimethylazepan-1-yl)phenyl]methyl]cyclopropanamine?
N-[[4-(4,4-dimethylazepan-1-yl)phenyl]methyl]cyclopropanamine has a molecular weight of 272.44 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4,4-dimethylazepan-1-yl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 65282584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).