N-[(4-tert-butylcyclohexyl)methyl]-2-chloro-4-methylaniline

C18H28ClN — CID 104574833

IUPACN-[(4-tert-butylcyclohexyl)methyl]-2-chloro-4-methylaniline
SMILESCc1ccc(NCC2CCC(C(C)(C)C)CC2)c(Cl)c1
InChIInChI=1S/C18H28ClN/c1-13-5-10-17(16(19)11-13)20-12-14-6-8-15(9-7-14)18(2,3)4/h5,10-11,14-15,20H,6-9,12H2,1-4H3
InChIKeyQNHHWOAEYPSAON-UHFFFAOYSA-N
MW293.88 g/mol
LogP5.91
Rot. Bonds3

About N-[(4-tert-butylcyclohexyl)methyl]-2-chloro-4-methylaniline

N-[(4-tert-butylcyclohexyl)methyl]-2-chloro-4-methylaniline (PubChem CID 104574833) has the molecular formula C18H28ClN and a molecular weight of 293.88 g/mol. Its IUPAC name is N-[(4-tert-butylcyclohexyl)methyl]-2-chloro-4-methylaniline.

Molecular Properties

Compound NameN-[(4-tert-butylcyclohexyl)methyl]-2-chloro-4-methylaniline
PubChem CID104574833
Molecular FormulaC18H28ClN
Molecular Weight293.88 g/mol
Exact Mass293.19
IUPAC NameN-[(4-tert-butylcyclohexyl)methyl]-2-chloro-4-methylaniline
SMILESCc1ccc(NCC2CCC(C(C)(C)C)CC2)c(Cl)c1
InChIInChI=1S/C18H28ClN/c1-13-5-10-17(16(19)11-13)20-12-14-6-8-15(9-7-14)18(2,3)4/h5,10-11,14-15,20H,6-9,12H2,1-4H3
InChIKeyQNHHWOAEYPSAON-UHFFFAOYSA-N
XLogP5.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.88
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(4-tert-butylcyclohexyl)methylamino]-3-chlorobenzonitrile
CID 107807374
2-chloro-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 62654344
2-chloro-N-(cyclopropylmethyl)-4-methoxyaniline
CID 130877520
N-[(4-tert-butylcyclohexyl)methyl]-2,6-dimethylpyridin-3-amine
CID 104575186
2,4-dichloro-N-(cyclobutylmethyl)aniline
CID 65458024
2-chloro-4-methyl-N-(piperidin-2-ylmethyl)aniline
CID 106633070
2-chloro-N-(cyclopentylmethyl)-4-fluoroaniline
CID 61343734
1-N-(cyclopentylmethyl)-4-methylbenzene-1,2-diamine
CID 43370979
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloro-4-methylaniline
CID 79554507
2-bromo-N-[(4-tert-butylcyclohexyl)methyl]aniline
CID 104574749
2-chloro-N-(1,3-dioxan-4-ylmethyl)-4-methylaniline
CID 81102036
3-[(4-tert-butylcyclohexyl)methylamino]-4-methylbenzonitrile
CID 104575046

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylcyclohexyl)methyl]-2-chloro-4-methylaniline?
The IUPAC name of N-[(4-tert-butylcyclohexyl)methyl]-2-chloro-4-methylaniline (CID 104574833) is N-[(4-tert-butylcyclohexyl)methyl]-2-chloro-4-methylaniline.
What is the SMILES notation for N-[(4-tert-butylcyclohexyl)methyl]-2-chloro-4-methylaniline?
The canonical SMILES for N-[(4-tert-butylcyclohexyl)methyl]-2-chloro-4-methylaniline is Cc1ccc(NCC2CCC(C(C)(C)C)CC2)c(Cl)c1.
What is the InChIKey of N-[(4-tert-butylcyclohexyl)methyl]-2-chloro-4-methylaniline?
The InChIKey is QNHHWOAEYPSAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN/c1-13-5-10-17(16(19)11-13)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]-2-chloro-4-methylaniline?
N-[(4-tert-butylcyclohexyl)methyl]-2-chloro-4-methylaniline has a molecular weight of 293.88 g/mol, XLogP of 5.91, 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]-2-chloro-4-methylaniline is sourced from PubChem (CID 104574833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).