N-[1-(3-bromophenyl)propyl]-4-propan-2-ylaniline

C18H22BrN — CID 43760579

IUPACN-[1-(3-bromophenyl)propyl]-4-propan-2-ylaniline
SMILESCCC(Nc1ccc(C(C)C)cc1)c1cccc(Br)c1
InChIInChI=1S/C18H22BrN/c1-4-18(15-6-5-7-16(19)12-15)20-17-10-8-14(9-11-17)13(2)3/h5-13,18,20H,4H2,1-3H3
InChIKeyJLQSEJCLWSEJID-UHFFFAOYSA-N
MW332.29 g/mol
LogP6.14
Rot. Bonds5

About N-[1-(3-bromophenyl)propyl]-4-propan-2-ylaniline

N-[1-(3-bromophenyl)propyl]-4-propan-2-ylaniline (PubChem CID 43760579) has the molecular formula C18H22BrN and a molecular weight of 332.29 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)propyl]-4-propan-2-ylaniline.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)propyl]-4-propan-2-ylaniline
PubChem CID43760579
Molecular FormulaC18H22BrN
Molecular Weight332.29 g/mol
Exact Mass331.09
IUPAC NameN-[1-(3-bromophenyl)propyl]-4-propan-2-ylaniline
SMILESCCC(Nc1ccc(C(C)C)cc1)c1cccc(Br)c1
InChIInChI=1S/C18H22BrN/c1-4-18(15-6-5-7-16(19)12-15)20-17-10-8-14(9-11-17)13(2)3/h5-13,18,20H,4H2,1-3H3
InChIKeyJLQSEJCLWSEJID-UHFFFAOYSA-N
XLogP6.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.29
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(3-bromophenyl)propyl]-4-methoxyaniline
CID 43766009
N-[1-(3-bromophenyl)propyl]-3-chloroaniline
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N-[1-(3-bromophenyl)propyl]-4-nitroaniline
CID 43785825
4-bromo-N-[1-(3-chlorophenyl)propyl]aniline
CID 43101702
N-[1-(3-bromophenyl)propyl]-3-chloro-4-methoxyaniline
CID 43758118
5-[1-(3-bromophenyl)propylamino]-2-methylphenol
CID 107699992
N-[1-(3-bromophenyl)propyl]-3-chloro-4-nitroaniline
CID 82865451
4-bromo-N-[1-(3-fluorophenyl)propyl]aniline
CID 114871024
N-[1-(3-bromophenyl)propyl]butan-2-amine
CID 43756359
N-[1-(3-bromophenyl)propyl]-3-ethoxyaniline
CID 63453492
1-N-[1-(3-bromophenyl)propyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115377343
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CID 43766247

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)propyl]-4-propan-2-ylaniline?
The IUPAC name of N-[1-(3-bromophenyl)propyl]-4-propan-2-ylaniline (CID 43760579) is N-[1-(3-bromophenyl)propyl]-4-propan-2-ylaniline.
What is the SMILES notation for N-[1-(3-bromophenyl)propyl]-4-propan-2-ylaniline?
The canonical SMILES for N-[1-(3-bromophenyl)propyl]-4-propan-2-ylaniline is CCC(Nc1ccc(C(C)C)cc1)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)propyl]-4-propan-2-ylaniline?
The InChIKey is JLQSEJCLWSEJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN/c1-4-18(15-6-5-7-16(19)12-15)20-17-10-8-14(9-11-17)13(2)3/h5-13,18,20H,4H2,1-3H3.
What are the key properties of N-[1-(3-bromophenyl)propyl]-4-propan-2-ylaniline?
N-[1-(3-bromophenyl)propyl]-4-propan-2-ylaniline has a molecular weight of 332.29 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)propyl]-4-propan-2-ylaniline is sourced from PubChem (CID 43760579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).