N-[(3-bromo-4-methylphenyl)methyl]-2-chloroprop-2-en-1-amine

C11H13BrClN — CID 115876498

IUPACN-[(3-bromo-4-methylphenyl)methyl]-2-chloroprop-2-en-1-amine
SMILESC=C(Cl)CNCc1ccc(C)c(Br)c1
InChIInChI=1S/C11H13BrClN/c1-8-3-4-10(5-11(8)12)7-14-6-9(2)13/h3-5,14H,2,6-7H2,1H3
InChIKeyDEYIWXAWDABCDQ-UHFFFAOYSA-N
MW274.59 g/mol
LogP3.60
Rot. Bonds4

About N-[(3-bromo-4-methylphenyl)methyl]-2-chloroprop-2-en-1-amine

N-[(3-bromo-4-methylphenyl)methyl]-2-chloroprop-2-en-1-amine (PubChem CID 115876498) has the molecular formula C11H13BrClN and a molecular weight of 274.59 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)methyl]-2-chloroprop-2-en-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)methyl]-2-chloroprop-2-en-1-amine
PubChem CID115876498
Molecular FormulaC11H13BrClN
Molecular Weight274.59 g/mol
Exact Mass272.99
IUPAC NameN-[(3-bromo-4-methylphenyl)methyl]-2-chloroprop-2-en-1-amine
SMILESC=C(Cl)CNCc1ccc(C)c(Br)c1
InChIInChI=1S/C11H13BrClN/c1-8-3-4-10(5-11(8)12)7-14-6-9(2)13/h3-5,14H,2,6-7H2,1H3
InChIKeyDEYIWXAWDABCDQ-UHFFFAOYSA-N
XLogP3.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.59
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 81471854
2-chloro-N-[(4-chloro-3-methylphenyl)methyl]prop-2-en-1-amine
CID 103991295
2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]prop-2-en-1-amine
CID 115702633
N-[(3-bromo-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 105401425
N-[(3-bromo-4-methylphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 113344499
N-[(3-bromo-4-methylphenyl)methyl]-1-(3,4-difluorophenyl)methanamine
CID 115876137
3-[(3-bromo-4-methylphenyl)methylamino]-2,2-difluoropropan-1-ol
CID 104857841
2-[(3-bromo-4-methylphenyl)methylamino]-N-(2-methoxyethyl)acetamide
CID 115875961
4-[[(3-bromo-4-methylphenyl)methylamino]methyl]-N,N-dimethylaniline
CID 115875937
N-[(3-bromo-4-methylphenyl)methyl]hexan-1-amine
CID 105401081
N-[(3-bromo-4-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405445
N-[(3-bromo-4-methylphenyl)methyl]-1-(1,1-dioxothietan-3-yl)methanamine
CID 167841675

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-2-chloroprop-2-en-1-amine?
The IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-2-chloroprop-2-en-1-amine (CID 115876498) is N-[(3-bromo-4-methylphenyl)methyl]-2-chloroprop-2-en-1-amine.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)methyl]-2-chloroprop-2-en-1-amine?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)methyl]-2-chloroprop-2-en-1-amine is C=C(Cl)CNCc1ccc(C)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)methyl]-2-chloroprop-2-en-1-amine?
The InChIKey is DEYIWXAWDABCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClN/c1-8-3-4-10(5-11(8)12)7-14-6-9(2)13/h3-5,14H,2,6-7H2,1H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)methyl]-2-chloroprop-2-en-1-amine?
N-[(3-bromo-4-methylphenyl)methyl]-2-chloroprop-2-en-1-amine has a molecular weight of 274.59 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)methyl]-2-chloroprop-2-en-1-amine is sourced from PubChem (CID 115876498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).