4-bromo-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine

C11H15BrN2 — CID 106182111

IUPAC4-bromo-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine
SMILESCC(C)=CCNc1ccc(Br)cc1N
InChIInChI=1S/C11H15BrN2/c1-8(2)5-6-14-11-4-3-9(12)7-10(11)13/h3-5,7,14H,6,13H2,1-2H3
InChIKeyATMSJRBMNOZMQD-UHFFFAOYSA-N
MW255.16 g/mol
LogP3.41
Rot. Bonds3

About 4-bromo-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine

4-bromo-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine (PubChem CID 106182111) has the molecular formula C11H15BrN2 and a molecular weight of 255.16 g/mol. Its IUPAC name is 4-bromo-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine
PubChem CID106182111
Molecular FormulaC11H15BrN2
Molecular Weight255.16 g/mol
Exact Mass254.04
IUPAC Name4-bromo-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine
SMILESCC(C)=CCNc1ccc(Br)cc1N
InChIInChI=1S/C11H15BrN2/c1-8(2)5-6-14-11-4-3-9(12)7-10(11)13/h3-5,7,14H,6,13H2,1-2H3
InChIKeyATMSJRBMNOZMQD-UHFFFAOYSA-N
XLogP3.41
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.16
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-dibromo-N-(3-methylbut-2-enyl)aniline
CID 107899791
4-fluoro-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine
CID 106182061
5-bromo-2-(3-methylbut-2-enylamino)benzonitrile
CID 103525231
3-amino-4-(3-methylbut-2-enylamino)benzamide
CID 106182418
4-bromo-1-N-ethylbenzene-1,2-diamine
CID 11816737
5-bromo-2-methoxy-N-(3-methylbut-2-enyl)aniline
CID 107899816
4-bromo-2-(3-methylbut-2-enylamino)benzoic acid
CID 56648168
4-bromo-N-(3-methylbut-2-enyl)-2-(trifluoromethoxy)aniline
CID 107900413
3-amino-N-ethyl-4-(3-methylbut-2-enylamino)benzamide
CID 114155053
2-iodo-1-N-(3-methylbut-2-enyl)benzene-1,4-diamine
CID 106182064
2-(2-amino-4-bromoanilino)acetic acid
CID 62253312
4-chloro-5-fluoro-2-N-(3-methylbut-2-enyl)benzene-1,2-diamine
CID 106182472

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine (CID 106182111) is 4-bromo-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine is CC(C)=CCNc1ccc(Br)cc1N.
What is the InChIKey of 4-bromo-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine?
The InChIKey is ATMSJRBMNOZMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2/c1-8(2)5-6-14-11-4-3-9(12)7-10(11)13/h3-5,7,14H,6,13H2,1-2H3.
What are the key properties of 4-bromo-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine?
4-bromo-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine has a molecular weight of 255.16 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine is sourced from PubChem (CID 106182111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).