(2Z)-2-[(3-bromo-4-methylphenyl)methylidene]butan-1-amine

C12H16BrN — CID 105411779

IUPAC(2Z)-2-[(3-bromo-4-methylphenyl)methylidene]butan-1-amine
SMILESCC/C(=C/c1ccc(C)c(Br)c1)CN
InChIInChI=1S/C12H16BrN/c1-3-10(8-14)6-11-5-4-9(2)12(13)7-11/h4-7H,3,8,14H2,1-2H3/b10-6-
InChIKeySEWLCQUQSOCXAY-POHAHGRESA-N
MW254.17 g/mol
LogP3.51
Rot. Bonds3

About (2Z)-2-[(3-bromo-4-methylphenyl)methylidene]butan-1-amine

(2Z)-2-[(3-bromo-4-methylphenyl)methylidene]butan-1-amine (PubChem CID 105411779) has the molecular formula C12H16BrN and a molecular weight of 254.17 g/mol. Its IUPAC name is (2Z)-2-[(3-bromo-4-methylphenyl)methylidene]butan-1-amine.

Molecular Properties

Compound Name(2Z)-2-[(3-bromo-4-methylphenyl)methylidene]butan-1-amine
PubChem CID105411779
Molecular FormulaC12H16BrN
Molecular Weight254.17 g/mol
Exact Mass253.05
IUPAC Name(2Z)-2-[(3-bromo-4-methylphenyl)methylidene]butan-1-amine
SMILESCC/C(=C/c1ccc(C)c(Br)c1)CN
InChIInChI=1S/C12H16BrN/c1-3-10(8-14)6-11-5-4-9(2)12(13)7-11/h4-7H,3,8,14H2,1-2H3/b10-6-
InChIKeySEWLCQUQSOCXAY-POHAHGRESA-N
XLogP3.51
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-bromo-4-methylphenyl)methylidene]butan-1-amine?
The IUPAC name of (2Z)-2-[(3-bromo-4-methylphenyl)methylidene]butan-1-amine (CID 105411779) is (2Z)-2-[(3-bromo-4-methylphenyl)methylidene]butan-1-amine.
What is the SMILES notation for (2Z)-2-[(3-bromo-4-methylphenyl)methylidene]butan-1-amine?
The canonical SMILES for (2Z)-2-[(3-bromo-4-methylphenyl)methylidene]butan-1-amine is CC/C(=C/c1ccc(C)c(Br)c1)CN.
What is the InChIKey of (2Z)-2-[(3-bromo-4-methylphenyl)methylidene]butan-1-amine?
The InChIKey is SEWLCQUQSOCXAY-POHAHGRESA-N. The full InChI is InChI=1S/C12H16BrN/c1-3-10(8-14)6-11-5-4-9(2)12(13)7-11/h4-7H,3,8,14H2,1-2H3/b10-6-.
What are the key properties of (2Z)-2-[(3-bromo-4-methylphenyl)methylidene]butan-1-amine?
(2Z)-2-[(3-bromo-4-methylphenyl)methylidene]butan-1-amine has a molecular weight of 254.17 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-bromo-4-methylphenyl)methylidene]butan-1-amine is sourced from PubChem (CID 105411779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).