N-(4-chloro-2-iodophenyl)-4-propan-2-ylcycloheptan-1-amine

C16H23ClIN — CID 107631697

IUPACN-(4-chloro-2-iodophenyl)-4-propan-2-ylcycloheptan-1-amine
SMILESCC(C)C1CCCC(Nc2ccc(Cl)cc2I)CC1
InChIInChI=1S/C16H23ClIN/c1-11(2)12-4-3-5-14(8-6-12)19-16-9-7-13(17)10-15(16)18/h7,9-12,14,19H,3-6,8H2,1-2H3
InChIKeyYJYBHWMADRNYIL-UHFFFAOYSA-N
MW391.72 g/mol
LogP5.96
Rot. Bonds3

About N-(4-chloro-2-iodophenyl)-4-propan-2-ylcycloheptan-1-amine

N-(4-chloro-2-iodophenyl)-4-propan-2-ylcycloheptan-1-amine (PubChem CID 107631697) has the molecular formula C16H23ClIN and a molecular weight of 391.72 g/mol. Its IUPAC name is N-(4-chloro-2-iodophenyl)-4-propan-2-ylcycloheptan-1-amine.

Molecular Properties

Compound NameN-(4-chloro-2-iodophenyl)-4-propan-2-ylcycloheptan-1-amine
PubChem CID107631697
Molecular FormulaC16H23ClIN
Molecular Weight391.72 g/mol
Exact Mass391.06
IUPAC NameN-(4-chloro-2-iodophenyl)-4-propan-2-ylcycloheptan-1-amine
SMILESCC(C)C1CCCC(Nc2ccc(Cl)cc2I)CC1
InChIInChI=1S/C16H23ClIN/c1-11(2)12-4-3-5-14(8-6-12)19-16-9-7-13(17)10-15(16)18/h7,9-12,14,19H,3-6,8H2,1-2H3
InChIKeyYJYBHWMADRNYIL-UHFFFAOYSA-N
XLogP5.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.72
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-cyclopropyl-2-iodoaniline
CID 107632159
N-(4-chloro-2-iodophenyl)-4-methylcycloheptan-1-amine
CID 107631855
4-chloro-N-cyclohexyl-2-iodoaniline
CID 107631445
4-chloro-2-methyl-N-(3-propan-2-ylcyclohexyl)aniline
CID 107447847
N-(3,5-dichlorophenyl)-4-propan-2-ylcycloheptan-1-amine
CID 65087825
N-(2-chloro-5-fluorophenyl)-4-propan-2-ylcycloheptan-1-amine
CID 107527132
4-chloro-N-(2,3-dimethylcyclohexyl)-2-iodoaniline
CID 107631533
4-bromo-2-chloro-N-(4-propan-2-ylcyclohexyl)aniline
CID 63423041
4-fluoro-3-[(4-propan-2-ylcycloheptyl)amino]benzoic acid
CID 65086823
N-(4-chloro-2-iodophenyl)-1,1-dioxothiolan-3-amine
CID 107632504
N-(4-bromo-2-ethylphenyl)-4-propan-2-ylcycloheptan-1-amine
CID 81292475
tert-butyl 3-(4-chloro-2-iodoanilino)piperidine-1-carboxylate
CID 107632499

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-iodophenyl)-4-propan-2-ylcycloheptan-1-amine?
The IUPAC name of N-(4-chloro-2-iodophenyl)-4-propan-2-ylcycloheptan-1-amine (CID 107631697) is N-(4-chloro-2-iodophenyl)-4-propan-2-ylcycloheptan-1-amine.
What is the SMILES notation for N-(4-chloro-2-iodophenyl)-4-propan-2-ylcycloheptan-1-amine?
The canonical SMILES for N-(4-chloro-2-iodophenyl)-4-propan-2-ylcycloheptan-1-amine is CC(C)C1CCCC(Nc2ccc(Cl)cc2I)CC1.
What is the InChIKey of N-(4-chloro-2-iodophenyl)-4-propan-2-ylcycloheptan-1-amine?
The InChIKey is YJYBHWMADRNYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClIN/c1-11(2)12-4-3-5-14(8-6-12)19-16-9-7-13(17)10-15(16)18/h7,9-12,14,19H,3-6,8H2,1-2H3.
What are the key properties of N-(4-chloro-2-iodophenyl)-4-propan-2-ylcycloheptan-1-amine?
N-(4-chloro-2-iodophenyl)-4-propan-2-ylcycloheptan-1-amine has a molecular weight of 391.72 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-iodophenyl)-4-propan-2-ylcycloheptan-1-amine is sourced from PubChem (CID 107631697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).