1-N-[1-(3-bromophenyl)propyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine

C18H23BrN2 — CID 115377343

IUPAC1-N-[1-(3-bromophenyl)propyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine
SMILESCCC(Nc1ccc(C)c(N(C)C)c1)c1cccc(Br)c1
InChIInChI=1S/C18H23BrN2/c1-5-17(14-7-6-8-15(19)11-14)20-16-10-9-13(2)18(12-16)21(3)4/h6-12,17,20H,5H2,1-4H3
InChIKeyUKEJGTQVWVWNAV-UHFFFAOYSA-N
MW347.30 g/mol
LogP5.39
Rot. Bonds5

About 1-N-[1-(3-bromophenyl)propyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine

1-N-[1-(3-bromophenyl)propyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine (PubChem CID 115377343) has the molecular formula C18H23BrN2 and a molecular weight of 347.30 g/mol. Its IUPAC name is 1-N-[1-(3-bromophenyl)propyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[1-(3-bromophenyl)propyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine
PubChem CID115377343
Molecular FormulaC18H23BrN2
Molecular Weight347.30 g/mol
Exact Mass346.10
IUPAC Name1-N-[1-(3-bromophenyl)propyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine
SMILESCCC(Nc1ccc(C)c(N(C)C)c1)c1cccc(Br)c1
InChIInChI=1S/C18H23BrN2/c1-5-17(14-7-6-8-15(19)11-14)20-16-10-9-13(2)18(12-16)21(3)4/h6-12,17,20H,5H2,1-4H3
InChIKeyUKEJGTQVWVWNAV-UHFFFAOYSA-N
XLogP5.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.30
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[1-(3-bromophenyl)propylamino]-2-methylphenol
CID 107699992
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N-[1-(3-bromophenyl)propyl]-3-chloroaniline
CID 43762074
3-N,3-N,4-trimethyl-1-N-(1-thiophen-2-ylpropyl)benzene-1,3-diamine
CID 115377070
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CID 43766009
N-[1-(3-bromophenyl)propyl]-3-ethoxyaniline
CID 63453492
N-[1-(3-bromophenyl)propyl]-3-chloro-4-methoxyaniline
CID 43758118
1-(3-bromophenyl)-N-(3-chloro-4-methylphenyl)ethane-1,2-diamine
CID 104721910
4-bromo-N-[1-(3-bromophenyl)propyl]-3-nitroaniline
CID 79753302
N-[1-(3-bromophenyl)propyl]-4-nitroaniline
CID 43785825
N-[1-(3-bromophenyl)propyl]-3-chloro-4-nitroaniline
CID 82865451

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(3-bromophenyl)propyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine?
The IUPAC name of 1-N-[1-(3-bromophenyl)propyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine (CID 115377343) is 1-N-[1-(3-bromophenyl)propyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-[1-(3-bromophenyl)propyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine?
The canonical SMILES for 1-N-[1-(3-bromophenyl)propyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine is CCC(Nc1ccc(C)c(N(C)C)c1)c1cccc(Br)c1.
What is the InChIKey of 1-N-[1-(3-bromophenyl)propyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine?
The InChIKey is UKEJGTQVWVWNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2/c1-5-17(14-7-6-8-15(19)11-14)20-16-10-9-13(2)18(12-16)21(3)4/h6-12,17,20H,5H2,1-4H3.
What are the key properties of 1-N-[1-(3-bromophenyl)propyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine?
1-N-[1-(3-bromophenyl)propyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine has a molecular weight of 347.30 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(3-bromophenyl)propyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine is sourced from PubChem (CID 115377343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).