2-benzyl-N-[2-(dimethylamino)ethoxy]cyclohepten-1-amine

C18H28N2O — CID 56620102

IUPAC2-benzyl-N-[2-(dimethylamino)ethoxy]cyclohepten-1-amine
SMILESCN(C)CCONC1=C(Cc2ccccc2)CCCCC1
InChIInChI=1S/C18H28N2O/c1-20(2)13-14-21-19-18-12-8-4-7-11-17(18)15-16-9-5-3-6-10-16/h3,5-6,9-10,19H,4,7-8,11-15H2,1-2H3
InChIKeyYBSKRMBWKVQIJS-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.53
Rot. Bonds7

About 2-benzyl-N-[2-(dimethylamino)ethoxy]cyclohepten-1-amine

2-benzyl-N-[2-(dimethylamino)ethoxy]cyclohepten-1-amine (PubChem CID 56620102) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 2-benzyl-N-[2-(dimethylamino)ethoxy]cyclohepten-1-amine.

Molecular Properties

Compound Name2-benzyl-N-[2-(dimethylamino)ethoxy]cyclohepten-1-amine
PubChem CID56620102
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name2-benzyl-N-[2-(dimethylamino)ethoxy]cyclohepten-1-amine
SMILESCN(C)CCONC1=C(Cc2ccccc2)CCCCC1
InChIInChI=1S/C18H28N2O/c1-20(2)13-14-21-19-18-12-8-4-7-11-17(18)15-16-9-5-3-6-10-16/h3,5-6,9-10,19H,4,7-8,11-15H2,1-2H3
InChIKeyYBSKRMBWKVQIJS-UHFFFAOYSA-N
XLogP3.53
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)ethoxy]-6-[(4-fluorophenyl)methylidene]-2-heptylcyclohexen-1-amine
CID 56975572
2-(benzhydrylamino)oxy-N,N-diethylethanamine
CID 134926908
O-[2-[methyl(2-phenylethyl)amino]ethyl]hydroxylamine
CID 135082339
2-(benzylamino)oxy-N,N-dimethylethanamine
CID 17845633
8-benzylidene-N-[3-(dimethylamino)propoxy]cycloocten-1-amine
CID 56613452
6-benzylidene-N-[2-[di(propan-2-yl)amino]ethoxy]cyclohexen-1-amine
CID 56616499
7-benzylidene-N-[2-[di(propan-2-yl)amino]ethoxy]cyclohepten-1-amine
CID 56619636
7-benzylidene-N-[2-(dimethylamino)ethoxy]cyclohepten-1-amine
CID 56632806
6-benzylidene-N-[2-(propan-2-ylamino)ethoxy]cyclohexen-1-amine
CID 56635333
N-[3-(dimethylamino)propoxy]-4-phenylbuta-1,3-dien-2-amine
CID 57007537
1-phenyl-N-(3-piperidin-1-ylpropoxy)hexa-1,3-dien-3-amine
CID 57011050
7-[chloro(phenyl)methylidene]-N-[2-(diethylamino)ethoxy]-2-propylcyclohepten-1-amine
CID 57020288

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[2-(dimethylamino)ethoxy]cyclohepten-1-amine?
The IUPAC name of 2-benzyl-N-[2-(dimethylamino)ethoxy]cyclohepten-1-amine (CID 56620102) is 2-benzyl-N-[2-(dimethylamino)ethoxy]cyclohepten-1-amine.
What is the SMILES notation for 2-benzyl-N-[2-(dimethylamino)ethoxy]cyclohepten-1-amine?
The canonical SMILES for 2-benzyl-N-[2-(dimethylamino)ethoxy]cyclohepten-1-amine is CN(C)CCONC1=C(Cc2ccccc2)CCCCC1.
What is the InChIKey of 2-benzyl-N-[2-(dimethylamino)ethoxy]cyclohepten-1-amine?
The InChIKey is YBSKRMBWKVQIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-20(2)13-14-21-19-18-12-8-4-7-11-17(18)15-16-9-5-3-6-10-16/h3,5-6,9-10,19H,4,7-8,11-15H2,1-2H3.
What are the key properties of 2-benzyl-N-[2-(dimethylamino)ethoxy]cyclohepten-1-amine?
2-benzyl-N-[2-(dimethylamino)ethoxy]cyclohepten-1-amine has a molecular weight of 288.44 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[2-(dimethylamino)ethoxy]cyclohepten-1-amine is sourced from PubChem (CID 56620102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).