N-(3-chloro-4-ethoxyphenyl)-4,4-dimethylcycloheptan-1-amine

C17H26ClNO — CID 65083347

IUPACN-(3-chloro-4-ethoxyphenyl)-4,4-dimethylcycloheptan-1-amine
SMILESCCOc1ccc(NC2CCCC(C)(C)CC2)cc1Cl
InChIInChI=1S/C17H26ClNO/c1-4-20-16-8-7-14(12-15(16)18)19-13-6-5-10-17(2,3)11-9-13/h7-8,12-13,19H,4-6,9-11H2,1-3H3
InChIKeyQPRZFKLGBWWLNF-UHFFFAOYSA-N
MW295.85 g/mol
LogP5.51
Rot. Bonds4

About N-(3-chloro-4-ethoxyphenyl)-4,4-dimethylcycloheptan-1-amine

N-(3-chloro-4-ethoxyphenyl)-4,4-dimethylcycloheptan-1-amine (PubChem CID 65083347) has the molecular formula C17H26ClNO and a molecular weight of 295.85 g/mol. Its IUPAC name is N-(3-chloro-4-ethoxyphenyl)-4,4-dimethylcycloheptan-1-amine.

Molecular Properties

Compound NameN-(3-chloro-4-ethoxyphenyl)-4,4-dimethylcycloheptan-1-amine
PubChem CID65083347
Molecular FormulaC17H26ClNO
Molecular Weight295.85 g/mol
Exact Mass295.17
IUPAC NameN-(3-chloro-4-ethoxyphenyl)-4,4-dimethylcycloheptan-1-amine
SMILESCCOc1ccc(NC2CCCC(C)(C)CC2)cc1Cl
InChIInChI=1S/C17H26ClNO/c1-4-20-16-8-7-14(12-15(16)18)19-13-6-5-10-17(2,3)11-9-13/h7-8,12-13,19H,4-6,9-11H2,1-3H3
InChIKeyQPRZFKLGBWWLNF-UHFFFAOYSA-N
XLogP5.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.85
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(2,2-dimethylcyclopentyl)-4-ethoxyaniline
CID 79860269
3-chloro-4-ethoxy-N-(3-methylcyclobutyl)aniline
CID 104860046
N-(3-fluoro-4-methoxyphenyl)-4,4-dimethylcycloheptan-1-amine
CID 65084024
N-cyclobutyl-4-ethoxy-3-methylaniline
CID 115884846
5-chloro-N-(3-chloro-4-ethoxyphenyl)-2,3-dihydro-1H-inden-2-amine
CID 115348945
2-chloro-5-[(4,4-dimethylcycloheptyl)amino]-N-methylbenzamide
CID 65083154
N-cyclopentyl-3-ethoxy-4-methoxyaniline
CID 43729865
2-bromo-N-(3-chloro-4-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82012021
N-(3-chloro-4-ethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853996
N-(3-chloro-4-propan-2-yloxyphenyl)cycloheptanamine
CID 43727113
N-(2,6-dichlorophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65467594
N-(4-iodophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083964

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-ethoxyphenyl)-4,4-dimethylcycloheptan-1-amine?
The IUPAC name of N-(3-chloro-4-ethoxyphenyl)-4,4-dimethylcycloheptan-1-amine (CID 65083347) is N-(3-chloro-4-ethoxyphenyl)-4,4-dimethylcycloheptan-1-amine.
What is the SMILES notation for N-(3-chloro-4-ethoxyphenyl)-4,4-dimethylcycloheptan-1-amine?
The canonical SMILES for N-(3-chloro-4-ethoxyphenyl)-4,4-dimethylcycloheptan-1-amine is CCOc1ccc(NC2CCCC(C)(C)CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-ethoxyphenyl)-4,4-dimethylcycloheptan-1-amine?
The InChIKey is QPRZFKLGBWWLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO/c1-4-20-16-8-7-14(12-15(16)18)19-13-6-5-10-17(2,3)11-9-13/h7-8,12-13,19H,4-6,9-11H2,1-3H3.
What are the key properties of N-(3-chloro-4-ethoxyphenyl)-4,4-dimethylcycloheptan-1-amine?
N-(3-chloro-4-ethoxyphenyl)-4,4-dimethylcycloheptan-1-amine has a molecular weight of 295.85 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-ethoxyphenyl)-4,4-dimethylcycloheptan-1-amine is sourced from PubChem (CID 65083347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).