N-[(4-tert-butylcyclohexyl)methyl]-3-iodo-4-methylaniline

C18H28IN — CID 104574906

IUPACN-[(4-tert-butylcyclohexyl)methyl]-3-iodo-4-methylaniline
SMILESCc1ccc(NCC2CCC(C(C)(C)C)CC2)cc1I
InChIInChI=1S/C18H28IN/c1-13-5-10-16(11-17(13)19)20-12-14-6-8-15(9-7-14)18(2,3)4/h5,10-11,14-15,20H,6-9,12H2,1-4H3
InChIKeyGLRWFZZANQVGNU-UHFFFAOYSA-N
MW385.33 g/mol
LogP5.86
Rot. Bonds3

About N-[(4-tert-butylcyclohexyl)methyl]-3-iodo-4-methylaniline

N-[(4-tert-butylcyclohexyl)methyl]-3-iodo-4-methylaniline (PubChem CID 104574906) has the molecular formula C18H28IN and a molecular weight of 385.33 g/mol. Its IUPAC name is N-[(4-tert-butylcyclohexyl)methyl]-3-iodo-4-methylaniline.

Molecular Properties

Compound NameN-[(4-tert-butylcyclohexyl)methyl]-3-iodo-4-methylaniline
PubChem CID104574906
Molecular FormulaC18H28IN
Molecular Weight385.33 g/mol
Exact Mass385.13
IUPAC NameN-[(4-tert-butylcyclohexyl)methyl]-3-iodo-4-methylaniline
SMILESCc1ccc(NCC2CCC(C(C)(C)C)CC2)cc1I
InChIInChI=1S/C18H28IN/c1-13-5-10-16(11-17(13)19)20-12-14-6-8-15(9-7-14)18(2,3)4/h5,10-11,14-15,20H,6-9,12H2,1-4H3
InChIKeyGLRWFZZANQVGNU-UHFFFAOYSA-N
XLogP5.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.33
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(4-tert-butylcyclohexyl)methyl]-3-iodo-4-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(4-tert-butylcyclohexyl)methylamino]-2-methylphenol
CID 107700302
3-iodo-4-methyl-N-(oxolan-3-ylmethyl)aniline
CID 43716317
N-(cyclohexylmethyl)-4-iodo-3-methylaniline
CID 166607285
tert-butyl 4-[(3-iodo-4-methylanilino)methyl]piperidine-1-carboxylate
CID 103730154
N-(cyclohexylmethyl)-3,4-dimethylaniline
CID 18778522
N-[(4-tert-butylcyclohexyl)methyl]-3,5-difluoroaniline
CID 104574770
1-N-(cyclopropylmethyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115376953
N-[(4-tert-butylcyclohexyl)methyl]-2,6-difluoro-3-methylaniline
CID 104575271
4-bromo-N-(cyclooctylmethyl)-3-iodoaniline
CID 114259568
5-(cycloheptylmethylamino)-2-methylphenol
CID 107699720
3-[(4-tert-butylcyclohexyl)methylamino]-4-methylbenzonitrile
CID 104575046
1-cyclohexyl-N-[(3-iodo-4-methylphenyl)methyl]methanamine
CID 142817012

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylcyclohexyl)methyl]-3-iodo-4-methylaniline?
The IUPAC name of N-[(4-tert-butylcyclohexyl)methyl]-3-iodo-4-methylaniline (CID 104574906) is N-[(4-tert-butylcyclohexyl)methyl]-3-iodo-4-methylaniline.
What is the SMILES notation for N-[(4-tert-butylcyclohexyl)methyl]-3-iodo-4-methylaniline?
The canonical SMILES for N-[(4-tert-butylcyclohexyl)methyl]-3-iodo-4-methylaniline is Cc1ccc(NCC2CCC(C(C)(C)C)CC2)cc1I.
What is the InChIKey of N-[(4-tert-butylcyclohexyl)methyl]-3-iodo-4-methylaniline?
The InChIKey is GLRWFZZANQVGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28IN/c1-13-5-10-16(11-17(13)19)20-12-14-6-8-15(9-7-14)18(2,3)4/h5,10-11,14-15,20H,6-9,12H2,1-4H3.
What are the key properties of N-[(4-tert-butylcyclohexyl)methyl]-3-iodo-4-methylaniline?
N-[(4-tert-butylcyclohexyl)methyl]-3-iodo-4-methylaniline has a molecular weight of 385.33 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylcyclohexyl)methyl]-3-iodo-4-methylaniline is sourced from PubChem (CID 104574906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).