1-(2-bromophenyl)-N'-ethyl-N'-(4-methylphenyl)propane-1,3-diamine

C18H23BrN2 — CID 63494059

IUPAC1-(2-bromophenyl)-N'-ethyl-N'-(4-methylphenyl)propane-1,3-diamine
SMILESCCN(CCC(N)c1ccccc1Br)c1ccc(C)cc1
InChIInChI=1S/C18H23BrN2/c1-3-21(15-10-8-14(2)9-11-15)13-12-18(20)16-6-4-5-7-17(16)19/h4-11,18H,3,12-13,20H2,1-2H3
InChIKeyHITCFTFIUPPCLS-UHFFFAOYSA-N
MW347.30 g/mol
LogP4.67
Rot. Bonds6

About 1-(2-bromophenyl)-N'-ethyl-N'-(4-methylphenyl)propane-1,3-diamine

1-(2-bromophenyl)-N'-ethyl-N'-(4-methylphenyl)propane-1,3-diamine (PubChem CID 63494059) has the molecular formula C18H23BrN2 and a molecular weight of 347.30 g/mol. Its IUPAC name is 1-(2-bromophenyl)-N'-ethyl-N'-(4-methylphenyl)propane-1,3-diamine.

Molecular Properties

Compound Name1-(2-bromophenyl)-N'-ethyl-N'-(4-methylphenyl)propane-1,3-diamine
PubChem CID63494059
Molecular FormulaC18H23BrN2
Molecular Weight347.30 g/mol
Exact Mass346.10
IUPAC Name1-(2-bromophenyl)-N'-ethyl-N'-(4-methylphenyl)propane-1,3-diamine
SMILESCCN(CCC(N)c1ccccc1Br)c1ccc(C)cc1
InChIInChI=1S/C18H23BrN2/c1-3-21(15-10-8-14(2)9-11-15)13-12-18(20)16-6-4-5-7-17(16)19/h4-11,18H,3,12-13,20H2,1-2H3
InChIKeyHITCFTFIUPPCLS-UHFFFAOYSA-N
XLogP4.67
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromophenyl)-N'-methyl-N'-pentan-3-ylpropane-1,3-diamine
CID 62629071
3-(N-ethyl-4-methylanilino)-1-(2-methylphenyl)propan-1-ol
CID 62624022
4-[[3-amino-3-(2-bromophenyl)propyl]-methylamino]phenol
CID 62630585
1-(2-bromophenyl)-N'-(2,4-dimethylphenyl)-N'-methylpropane-1,3-diamine
CID 63493719
2-[[3-amino-3-(2-bromophenyl)propyl]-methylamino]propan-1-ol
CID 104554558
1-(2-bromophenyl)-N'-methyl-N'-(4-methylpentan-2-yl)propane-1,3-diamine
CID 62624168
1-(4-bromophenyl)-N'-ethyl-N'-phenylpropane-1,3-diamine
CID 62618887
(1R)-1-(2-bromophenyl)pentan-1-amine
CID 171198050
1-(2-bromophenyl)-N'-ethyl-N'-(1-methoxypropan-2-yl)propane-1,3-diamine
CID 55098123
2-amino-4-(N-ethyl-4-methylanilino)butanoic acid
CID 63052954
1-(2-bromophenyl)-N'-methyl-N'-(2-methylpropyl)propane-1,3-diamine
CID 55098747
3-(N-ethyl-4-methylanilino)-1-phenylpropan-1-ol
CID 62613271

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-N'-ethyl-N'-(4-methylphenyl)propane-1,3-diamine?
The IUPAC name of 1-(2-bromophenyl)-N'-ethyl-N'-(4-methylphenyl)propane-1,3-diamine (CID 63494059) is 1-(2-bromophenyl)-N'-ethyl-N'-(4-methylphenyl)propane-1,3-diamine.
What is the SMILES notation for 1-(2-bromophenyl)-N'-ethyl-N'-(4-methylphenyl)propane-1,3-diamine?
The canonical SMILES for 1-(2-bromophenyl)-N'-ethyl-N'-(4-methylphenyl)propane-1,3-diamine is CCN(CCC(N)c1ccccc1Br)c1ccc(C)cc1.
What is the InChIKey of 1-(2-bromophenyl)-N'-ethyl-N'-(4-methylphenyl)propane-1,3-diamine?
The InChIKey is HITCFTFIUPPCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2/c1-3-21(15-10-8-14(2)9-11-15)13-12-18(20)16-6-4-5-7-17(16)19/h4-11,18H,3,12-13,20H2,1-2H3.
What are the key properties of 1-(2-bromophenyl)-N'-ethyl-N'-(4-methylphenyl)propane-1,3-diamine?
1-(2-bromophenyl)-N'-ethyl-N'-(4-methylphenyl)propane-1,3-diamine has a molecular weight of 347.30 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-N'-ethyl-N'-(4-methylphenyl)propane-1,3-diamine is sourced from PubChem (CID 63494059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).