N-[1-(aminomethyl)-4-tert-butylcyclohexyl]-3-chloro-4-methylaniline

C18H29ClN2 — CID 104721776

IUPACN-[1-(aminomethyl)-4-tert-butylcyclohexyl]-3-chloro-4-methylaniline
SMILESCc1ccc(NC2(CN)CCC(C(C)(C)C)CC2)cc1Cl
InChIInChI=1S/C18H29ClN2/c1-13-5-6-15(11-16(13)19)21-18(12-20)9-7-14(8-10-18)17(2,3)4/h5-6,11,14,21H,7-10,12,20H2,1-4H3
InChIKeyWZYKRYKNWHAXHG-UHFFFAOYSA-N
MW308.90 g/mol
LogP4.99
Rot. Bonds3

About N-[1-(aminomethyl)-4-tert-butylcyclohexyl]-3-chloro-4-methylaniline

N-[1-(aminomethyl)-4-tert-butylcyclohexyl]-3-chloro-4-methylaniline (PubChem CID 104721776) has the molecular formula C18H29ClN2 and a molecular weight of 308.90 g/mol. Its IUPAC name is N-[1-(aminomethyl)-4-tert-butylcyclohexyl]-3-chloro-4-methylaniline.

Molecular Properties

Compound NameN-[1-(aminomethyl)-4-tert-butylcyclohexyl]-3-chloro-4-methylaniline
PubChem CID104721776
Molecular FormulaC18H29ClN2
Molecular Weight308.90 g/mol
Exact Mass308.20
IUPAC NameN-[1-(aminomethyl)-4-tert-butylcyclohexyl]-3-chloro-4-methylaniline
SMILESCc1ccc(NC2(CN)CCC(C(C)(C)C)CC2)cc1Cl
InChIInChI=1S/C18H29ClN2/c1-13-5-6-15(11-16(13)19)21-18(12-20)9-7-14(8-10-18)17(2,3)4/h5-6,11,14,21H,7-10,12,20H2,1-4H3
InChIKeyWZYKRYKNWHAXHG-UHFFFAOYSA-N
XLogP4.99
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.90
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-3-chloro-4-methylaniline
CID 104721710
1-(aminomethyl)-N-(3-chloro-4-methylphenyl)cyclooctan-1-amine
CID 104721790
1-(aminomethyl)-N-(3-chloro-4-methylphenyl)-4-ethylcycloheptan-1-amine
CID 104721732
N-[1-(aminomethyl)-4-tert-butylcyclohexyl]-4-bromoaniline
CID 65385986
3-(aminomethyl)-N-(3-chloro-4-methylphenyl)thiolan-3-amine
CID 104721792
7-(aminomethyl)-N-(3-chloro-4-methylphenyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-amine
CID 104721739
N-[1-(aminomethyl)-2-methylcyclopentyl]-3-chloro-4-methylaniline
CID 113445292
N-[1-(aminomethyl)-4-(trifluoromethyl)cyclohexyl]-4-chloroaniline
CID 65384687
4-(aminomethyl)-N-(3-chloro-4-methylphenyl)-2-ethyl-2-methyloxan-4-amine
CID 104721832
N-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]-4-bromoaniline
CID 65383021
1-(1-amino-2-cyclopropylpropan-2-yl)-3-(3-chloro-4-methylphenyl)urea
CID 115307816
N-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]-3-fluoroaniline
CID 65382978

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)-4-tert-butylcyclohexyl]-3-chloro-4-methylaniline?
The IUPAC name of N-[1-(aminomethyl)-4-tert-butylcyclohexyl]-3-chloro-4-methylaniline (CID 104721776) is N-[1-(aminomethyl)-4-tert-butylcyclohexyl]-3-chloro-4-methylaniline.
What is the SMILES notation for N-[1-(aminomethyl)-4-tert-butylcyclohexyl]-3-chloro-4-methylaniline?
The canonical SMILES for N-[1-(aminomethyl)-4-tert-butylcyclohexyl]-3-chloro-4-methylaniline is Cc1ccc(NC2(CN)CCC(C(C)(C)C)CC2)cc1Cl.
What is the InChIKey of N-[1-(aminomethyl)-4-tert-butylcyclohexyl]-3-chloro-4-methylaniline?
The InChIKey is WZYKRYKNWHAXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2/c1-13-5-6-15(11-16(13)19)21-18(12-20)9-7-14(8-10-18)17(2,3)4/h5-6,11,14,21H,7-10,12,20H2,1-4H3.
What are the key properties of N-[1-(aminomethyl)-4-tert-butylcyclohexyl]-3-chloro-4-methylaniline?
N-[1-(aminomethyl)-4-tert-butylcyclohexyl]-3-chloro-4-methylaniline has a molecular weight of 308.90 g/mol, XLogP of 4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)-4-tert-butylcyclohexyl]-3-chloro-4-methylaniline is sourced from PubChem (CID 104721776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).