N-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]-4-bromoaniline

C18H29BrN2 — CID 65383021

IUPACN-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]-4-bromoaniline
SMILESCCC(C)(C)C1CCC(CN)(Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C18H29BrN2/c1-4-17(2,3)14-9-11-18(13-20,12-10-14)21-16-7-5-15(19)6-8-16/h5-8,14,21H,4,9-13,20H2,1-3H3
InChIKeyWZWXAKKVVZBOEA-UHFFFAOYSA-N
MW353.35 g/mol
LogP5.18
Rot. Bonds5

About N-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]-4-bromoaniline

N-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]-4-bromoaniline (PubChem CID 65383021) has the molecular formula C18H29BrN2 and a molecular weight of 353.35 g/mol. Its IUPAC name is N-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]-4-bromoaniline.

Molecular Properties

Compound NameN-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]-4-bromoaniline
PubChem CID65383021
Molecular FormulaC18H29BrN2
Molecular Weight353.35 g/mol
Exact Mass352.15
IUPAC NameN-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]-4-bromoaniline
SMILESCCC(C)(C)C1CCC(CN)(Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C18H29BrN2/c1-4-17(2,3)14-9-11-18(13-20,12-10-14)21-16-7-5-15(19)6-8-16/h5-8,14,21H,4,9-13,20H2,1-3H3
InChIKeyWZWXAKKVVZBOEA-UHFFFAOYSA-N
XLogP5.18
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.35
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]-4-bromoaniline?
The IUPAC name of N-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]-4-bromoaniline (CID 65383021) is N-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]-4-bromoaniline.
What is the SMILES notation for N-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]-4-bromoaniline?
The canonical SMILES for N-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]-4-bromoaniline is CCC(C)(C)C1CCC(CN)(Nc2ccc(Br)cc2)CC1.
What is the InChIKey of N-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]-4-bromoaniline?
The InChIKey is WZWXAKKVVZBOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2/c1-4-17(2,3)14-9-11-18(13-20,12-10-14)21-16-7-5-15(19)6-8-16/h5-8,14,21H,4,9-13,20H2,1-3H3.
What are the key properties of N-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]-4-bromoaniline?
N-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]-4-bromoaniline has a molecular weight of 353.35 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]-4-bromoaniline is sourced from PubChem (CID 65383021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).