1-N-(4-bromophenyl)-3-methylbutane-1,2-diamine

C11H17BrN2 — CID 83951307

IUPAC1-N-(4-bromophenyl)-3-methylbutane-1,2-diamine
SMILESCC(C)C(N)CNc1ccc(Br)cc1
InChIInChI=1S/C11H17BrN2/c1-8(2)11(13)7-14-10-5-3-9(12)4-6-10/h3-6,8,11,14H,7,13H2,1-2H3
InChIKeyYMQOOJCXZRQNSQ-UHFFFAOYSA-N
MW257.18 g/mol
LogP2.84
Rot. Bonds4

About 1-N-(4-bromophenyl)-3-methylbutane-1,2-diamine

1-N-(4-bromophenyl)-3-methylbutane-1,2-diamine (PubChem CID 83951307) has the molecular formula C11H17BrN2 and a molecular weight of 257.18 g/mol. Its IUPAC name is 1-N-(4-bromophenyl)-3-methylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-bromophenyl)-3-methylbutane-1,2-diamine
PubChem CID83951307
Molecular FormulaC11H17BrN2
Molecular Weight257.18 g/mol
Exact Mass256.06
IUPAC Name1-N-(4-bromophenyl)-3-methylbutane-1,2-diamine
SMILESCC(C)C(N)CNc1ccc(Br)cc1
InChIInChI=1S/C11H17BrN2/c1-8(2)11(13)7-14-10-5-3-9(12)4-6-10/h3-6,8,11,14H,7,13H2,1-2H3
InChIKeyYMQOOJCXZRQNSQ-UHFFFAOYSA-N
XLogP2.84
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.18
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-(4-fluorophenyl)-3-methylbutane-1,2-diamine
CID 83955072
(2R)-3-methyl-1-N-phenylbutane-1,2-diamine
CID 89354678
3-methyl-1-N-(4-propan-2-yloxyphenyl)butane-1,2-diamine
CID 83945808
(2S)-1-(4-bromoanilino)propan-2-ol
CID 39247732
1-N-(4-ethoxyphenyl)-3-methylbutane-1,2-diamine
CID 83961932
1-N-[4-[(dimethylamino)methyl]phenyl]-3-methylbutane-1,2-diamine
CID 83962526
4-bromo-N-(2-methylbutyl)aniline
CID 43201294
1-N-[4-[2-(diethylamino)ethyl]phenyl]-3-methylbutane-1,2-diamine
CID 83963008
1-N-(4-hexoxyphenyl)-3-methylbutane-1,2-diamine
CID 83961469
1-N-(4-chlorophenyl)propane-1,2-diamine
CID 18972775
2-(4-bromoanilino)-1-(4-propan-2-ylphenyl)ethanol
CID 63487797
methyl 2-bromo-3-(4-bromoanilino)propanoate
CID 103234415

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-bromophenyl)-3-methylbutane-1,2-diamine?
The IUPAC name of 1-N-(4-bromophenyl)-3-methylbutane-1,2-diamine (CID 83951307) is 1-N-(4-bromophenyl)-3-methylbutane-1,2-diamine.
What is the SMILES notation for 1-N-(4-bromophenyl)-3-methylbutane-1,2-diamine?
The canonical SMILES for 1-N-(4-bromophenyl)-3-methylbutane-1,2-diamine is CC(C)C(N)CNc1ccc(Br)cc1.
What is the InChIKey of 1-N-(4-bromophenyl)-3-methylbutane-1,2-diamine?
The InChIKey is YMQOOJCXZRQNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2/c1-8(2)11(13)7-14-10-5-3-9(12)4-6-10/h3-6,8,11,14H,7,13H2,1-2H3.
What are the key properties of 1-N-(4-bromophenyl)-3-methylbutane-1,2-diamine?
1-N-(4-bromophenyl)-3-methylbutane-1,2-diamine has a molecular weight of 257.18 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-bromophenyl)-3-methylbutane-1,2-diamine is sourced from PubChem (CID 83951307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).