N-[2-(4-bromophenyl)propan-2-yl]-5-methylheptan-3-amine

C17H28BrN — CID 43740793

IUPACN-[2-(4-bromophenyl)propan-2-yl]-5-methylheptan-3-amine
SMILESCCC(C)CC(CC)NC(C)(C)c1ccc(Br)cc1
InChIInChI=1S/C17H28BrN/c1-6-13(3)12-16(7-2)19-17(4,5)14-8-10-15(18)11-9-14/h8-11,13,16,19H,6-7,12H2,1-5H3
InChIKeyCGTRZYXDSCOEGZ-UHFFFAOYSA-N
MW326.32 g/mol
LogP5.49
Rot. Bonds7

About N-[2-(4-bromophenyl)propan-2-yl]-5-methylheptan-3-amine

N-[2-(4-bromophenyl)propan-2-yl]-5-methylheptan-3-amine (PubChem CID 43740793) has the molecular formula C17H28BrN and a molecular weight of 326.32 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)propan-2-yl]-5-methylheptan-3-amine.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)propan-2-yl]-5-methylheptan-3-amine
PubChem CID43740793
Molecular FormulaC17H28BrN
Molecular Weight326.32 g/mol
Exact Mass325.14
IUPAC NameN-[2-(4-bromophenyl)propan-2-yl]-5-methylheptan-3-amine
SMILESCCC(C)CC(CC)NC(C)(C)c1ccc(Br)cc1
InChIInChI=1S/C17H28BrN/c1-6-13(3)12-16(7-2)19-17(4,5)14-8-10-15(18)11-9-14/h8-11,13,16,19H,6-7,12H2,1-5H3
InChIKeyCGTRZYXDSCOEGZ-UHFFFAOYSA-N
XLogP5.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.32
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-bromophenyl)-N,4-dimethylhexan-2-amine
CID 62602616
2,4,6-tribromo-N-(5-methylheptan-3-yl)aniline
CID 55197881
1-(4-bromophenyl)sulfanyl-N-ethyl-4-methylhexan-2-amine
CID 66057294
1-bromo-4-(1-chloro-3-methylpentyl)benzene
CID 114875996
4-bromo-N-(2-methylbutyl)aniline
CID 43201294
2-(4-bromophenyl)-3-methylpentan-2-ol
CID 79445926
2-(4-bromophenyl)-N-[1-(4-chlorophenyl)ethyl]propan-2-amine
CID 43740758
(2R)-2-(4-bromophenyl)butan-2-ol
CID 15642444
2-(4-bromophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-2-amine
CID 43740769
2-[(4-bromophenyl)methyl]-N-ethyl-4-methylhexan-1-amine
CID 63522612
1-bromo-4-(3-methylpentyl)benzene
CID 156726956
2-(4-bromophenyl)-4-methylhexanoic acid
CID 79440321

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)propan-2-yl]-5-methylheptan-3-amine?
The IUPAC name of N-[2-(4-bromophenyl)propan-2-yl]-5-methylheptan-3-amine (CID 43740793) is N-[2-(4-bromophenyl)propan-2-yl]-5-methylheptan-3-amine.
What is the SMILES notation for N-[2-(4-bromophenyl)propan-2-yl]-5-methylheptan-3-amine?
The canonical SMILES for N-[2-(4-bromophenyl)propan-2-yl]-5-methylheptan-3-amine is CCC(C)CC(CC)NC(C)(C)c1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)propan-2-yl]-5-methylheptan-3-amine?
The InChIKey is CGTRZYXDSCOEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN/c1-6-13(3)12-16(7-2)19-17(4,5)14-8-10-15(18)11-9-14/h8-11,13,16,19H,6-7,12H2,1-5H3.
What are the key properties of N-[2-(4-bromophenyl)propan-2-yl]-5-methylheptan-3-amine?
N-[2-(4-bromophenyl)propan-2-yl]-5-methylheptan-3-amine has a molecular weight of 326.32 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)propan-2-yl]-5-methylheptan-3-amine is sourced from PubChem (CID 43740793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).