N-[(3,4-dimethylcyclohexyl)-(4-iodophenyl)methyl]propan-1-amine

C18H28IN — CID 104989552

IUPACN-[(3,4-dimethylcyclohexyl)-(4-iodophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(I)cc1)C1CCC(C)C(C)C1
InChIInChI=1S/C18H28IN/c1-4-11-20-18(15-7-9-17(19)10-8-15)16-6-5-13(2)14(3)12-16/h7-10,13-14,16,18,20H,4-6,11-12H2,1-3H3
InChIKeyKQKQRTVMQAWMIB-UHFFFAOYSA-N
MW385.33 g/mol
LogP5.40
Rot. Bonds5

About N-[(3,4-dimethylcyclohexyl)-(4-iodophenyl)methyl]propan-1-amine

N-[(3,4-dimethylcyclohexyl)-(4-iodophenyl)methyl]propan-1-amine (PubChem CID 104989552) has the molecular formula C18H28IN and a molecular weight of 385.33 g/mol. Its IUPAC name is N-[(3,4-dimethylcyclohexyl)-(4-iodophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3,4-dimethylcyclohexyl)-(4-iodophenyl)methyl]propan-1-amine
PubChem CID104989552
Molecular FormulaC18H28IN
Molecular Weight385.33 g/mol
Exact Mass385.13
IUPAC NameN-[(3,4-dimethylcyclohexyl)-(4-iodophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(I)cc1)C1CCC(C)C(C)C1
InChIInChI=1S/C18H28IN/c1-4-11-20-18(15-7-9-17(19)10-8-15)16-6-5-13(2)14(3)12-16/h7-10,13-14,16,18,20H,4-6,11-12H2,1-3H3
InChIKeyKQKQRTVMQAWMIB-UHFFFAOYSA-N
XLogP5.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.33
LogP ≤ 55.40
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

N-[(3,4-dimethylcyclohexyl)-(4-methylphenyl)methyl]propan-1-amine
CID 64740428
N-[(3,4-dimethylcyclohexyl)-(3,4-dimethylphenyl)methyl]propan-1-amine
CID 104989448
N-[(4-fluorophenyl)-(3-methylcyclopentyl)methyl]propan-1-amine
CID 65412981
N-[(3-ethylcyclopentyl)-(4-methylphenyl)methyl]propan-1-amine
CID 65410254
N-[(3,4-dimethylcyclohexyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 104989307
N-[(3,4-dimethylcyclohexyl)-pyridin-4-ylmethyl]ethanamine
CID 64738432
N-[(3-ethylcyclopentyl)-phenylmethyl]propan-1-amine
CID 65412412
N-[(3,4-dimethylcyclohexyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 64740441
N-[(4-iodophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]propan-1-amine
CID 105010353
N-[(3,4-dimethylcyclohexyl)-(thiadiazol-5-yl)methyl]propan-1-amine
CID 105154526
N-[(3-bromo-2-chlorophenyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine
CID 104989523
N-[(3,4-difluorophenyl)-(3-methylcyclopentyl)methyl]propan-1-amine
CID 65414607

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylcyclohexyl)-(4-iodophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3,4-dimethylcyclohexyl)-(4-iodophenyl)methyl]propan-1-amine (CID 104989552) is N-[(3,4-dimethylcyclohexyl)-(4-iodophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3,4-dimethylcyclohexyl)-(4-iodophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3,4-dimethylcyclohexyl)-(4-iodophenyl)methyl]propan-1-amine is CCCNC(c1ccc(I)cc1)C1CCC(C)C(C)C1.
What is the InChIKey of N-[(3,4-dimethylcyclohexyl)-(4-iodophenyl)methyl]propan-1-amine?
The InChIKey is KQKQRTVMQAWMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28IN/c1-4-11-20-18(15-7-9-17(19)10-8-15)16-6-5-13(2)14(3)12-16/h7-10,13-14,16,18,20H,4-6,11-12H2,1-3H3.
What are the key properties of N-[(3,4-dimethylcyclohexyl)-(4-iodophenyl)methyl]propan-1-amine?
N-[(3,4-dimethylcyclohexyl)-(4-iodophenyl)methyl]propan-1-amine has a molecular weight of 385.33 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylcyclohexyl)-(4-iodophenyl)methyl]propan-1-amine is sourced from PubChem (CID 104989552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).