4-bromo-3-methoxy-N-(4-propan-2-ylcyclohexyl)aniline

C16H24BrNO — CID 82858349

IUPAC4-bromo-3-methoxy-N-(4-propan-2-ylcyclohexyl)aniline
SMILESCOc1cc(NC2CCC(C(C)C)CC2)ccc1Br
InChIInChI=1S/C16H24BrNO/c1-11(2)12-4-6-13(7-5-12)18-14-8-9-15(17)16(10-14)19-3/h8-13,18H,4-7H2,1-3H3
InChIKeyCEBIIXKZZAFUOP-UHFFFAOYSA-N
MW326.28 g/mol
LogP5.08
Rot. Bonds4

About 4-bromo-3-methoxy-N-(4-propan-2-ylcyclohexyl)aniline

4-bromo-3-methoxy-N-(4-propan-2-ylcyclohexyl)aniline (PubChem CID 82858349) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is 4-bromo-3-methoxy-N-(4-propan-2-ylcyclohexyl)aniline.

Molecular Properties

Compound Name4-bromo-3-methoxy-N-(4-propan-2-ylcyclohexyl)aniline
PubChem CID82858349
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC Name4-bromo-3-methoxy-N-(4-propan-2-ylcyclohexyl)aniline
SMILESCOc1cc(NC2CCC(C(C)C)CC2)ccc1Br
InChIInChI=1S/C16H24BrNO/c1-11(2)12-4-6-13(7-5-12)18-14-8-9-15(17)16(10-14)19-3/h8-13,18H,4-7H2,1-3H3
InChIKeyCEBIIXKZZAFUOP-UHFFFAOYSA-N
XLogP5.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.28
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-methoxy-N-(4-methoxycyclohexyl)aniline
CID 113414428
N-(4-bromo-3-methoxyphenyl)thian-4-amine
CID 79479282
N-(4-bromo-3-methoxyphenyl)cycloheptanamine
CID 82858294
N-(3,4-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine
CID 65087618
4-bromo-3-methyl-N-(4-propan-2-ylcyclohexyl)aniline
CID 63419168
(3S)-N-(4-bromo-3-methoxyphenyl)thiolan-3-amine
CID 97358692
N-(4-bromo-3-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 82857646
N-(4-methoxy-3-methylphenyl)-4-propan-2-ylcycloheptan-1-amine
CID 65091463
3-bromo-4-fluoro-N-(4-propan-2-ylcyclohexyl)aniline
CID 113451908
N-(4-bromo-3-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 82857353
4-bromo-3-nitro-N-(4-propan-2-ylcyclohexyl)aniline
CID 79767678
3-bromo-N-cyclopentyl-4-methoxyaniline
CID 63999867

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxy-N-(4-propan-2-ylcyclohexyl)aniline?
The IUPAC name of 4-bromo-3-methoxy-N-(4-propan-2-ylcyclohexyl)aniline (CID 82858349) is 4-bromo-3-methoxy-N-(4-propan-2-ylcyclohexyl)aniline.
What is the SMILES notation for 4-bromo-3-methoxy-N-(4-propan-2-ylcyclohexyl)aniline?
The canonical SMILES for 4-bromo-3-methoxy-N-(4-propan-2-ylcyclohexyl)aniline is COc1cc(NC2CCC(C(C)C)CC2)ccc1Br.
What is the InChIKey of 4-bromo-3-methoxy-N-(4-propan-2-ylcyclohexyl)aniline?
The InChIKey is CEBIIXKZZAFUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-11(2)12-4-6-13(7-5-12)18-14-8-9-15(17)16(10-14)19-3/h8-13,18H,4-7H2,1-3H3.
What are the key properties of 4-bromo-3-methoxy-N-(4-propan-2-ylcyclohexyl)aniline?
4-bromo-3-methoxy-N-(4-propan-2-ylcyclohexyl)aniline has a molecular weight of 326.28 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxy-N-(4-propan-2-ylcyclohexyl)aniline is sourced from PubChem (CID 82858349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).