N-[2-(4-bromo-3-methylphenyl)ethyl]propan-1-amine

C12H18BrN — CID 66480115

IUPACN-[2-(4-bromo-3-methylphenyl)ethyl]propan-1-amine
SMILESCCCNCCc1ccc(Br)c(C)c1
InChIInChI=1S/C12H18BrN/c1-3-7-14-8-6-11-4-5-12(13)10(2)9-11/h4-5,9,14H,3,6-8H2,1-2H3
InChIKeyKPCHPWPYNCTBQQ-UHFFFAOYSA-N
MW256.19 g/mol
LogP3.30
Rot. Bonds5

About N-[2-(4-bromo-3-methylphenyl)ethyl]propan-1-amine

N-[2-(4-bromo-3-methylphenyl)ethyl]propan-1-amine (PubChem CID 66480115) has the molecular formula C12H18BrN and a molecular weight of 256.19 g/mol. Its IUPAC name is N-[2-(4-bromo-3-methylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-bromo-3-methylphenyl)ethyl]propan-1-amine
PubChem CID66480115
Molecular FormulaC12H18BrN
Molecular Weight256.19 g/mol
Exact Mass255.06
IUPAC NameN-[2-(4-bromo-3-methylphenyl)ethyl]propan-1-amine
SMILESCCCNCCc1ccc(Br)c(C)c1
InChIInChI=1S/C12H18BrN/c1-3-7-14-8-6-11-4-5-12(13)10(2)9-11/h4-5,9,14H,3,6-8H2,1-2H3
InChIKeyKPCHPWPYNCTBQQ-UHFFFAOYSA-N
XLogP3.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-3-methylphenyl)-N-methylpropan-1-amine
CID 82293297
1-bromo-4-(2-bromoethyl)-2-methylbenzene
CID 66480318
N-[2-(4-propylphenyl)ethyl]propan-1-amine
CID 62801755
N-[2-(4-ethylphenyl)ethyl]propan-1-amine
CID 62550246
N-[2-(3-propylphenyl)ethyl]propan-1-amine
CID 116545552
N-(4-bromo-3-methylphenyl)-2-(propylamino)ethanesulfonamide
CID 114141110
2-(3,4-dimethylphenyl)-N-ethylethanamine;ethane;molecular hydrogen
CID 145215034
2-fluoro-4-[2-(propylamino)ethyl]phenol
CID 107693740
N'-[2-(3,4-dimethylphenyl)ethyl]methanediamine
CID 115225997
ethyl 2-[(4-bromo-3-methylphenyl)methylamino]acetate
CID 66474260
3-(4-bromo-3-methylphenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79341442
6-(4-bromo-3-methylphenyl)hexan-3-amine
CID 83936315

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-3-methylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(4-bromo-3-methylphenyl)ethyl]propan-1-amine (CID 66480115) is N-[2-(4-bromo-3-methylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(4-bromo-3-methylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(4-bromo-3-methylphenyl)ethyl]propan-1-amine is CCCNCCc1ccc(Br)c(C)c1.
What is the InChIKey of N-[2-(4-bromo-3-methylphenyl)ethyl]propan-1-amine?
The InChIKey is KPCHPWPYNCTBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN/c1-3-7-14-8-6-11-4-5-12(13)10(2)9-11/h4-5,9,14H,3,6-8H2,1-2H3.
What are the key properties of N-[2-(4-bromo-3-methylphenyl)ethyl]propan-1-amine?
N-[2-(4-bromo-3-methylphenyl)ethyl]propan-1-amine has a molecular weight of 256.19 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-3-methylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 66480115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).