5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline

C12H19BrN2 — CID 117115684

IUPAC5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline
SMILESCN(C)c1cc(CCCCN)ccc1Br
InChIInChI=1S/C12H19BrN2/c1-15(2)12-9-10(5-3-4-8-14)6-7-11(12)13/h6-7,9H,3-5,8,14H2,1-2H3
InChIKeyCHSOYVZCAATBAM-UHFFFAOYSA-N
MW271.20 g/mol
LogP2.80
Rot. Bonds5

About 5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline

5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline (PubChem CID 117115684) has the molecular formula C12H19BrN2 and a molecular weight of 271.20 g/mol. Its IUPAC name is 5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline.

Molecular Properties

Compound Name5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline
PubChem CID117115684
Molecular FormulaC12H19BrN2
Molecular Weight271.20 g/mol
Exact Mass270.07
IUPAC Name5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline
SMILESCN(C)c1cc(CCCCN)ccc1Br
InChIInChI=1S/C12H19BrN2/c1-15(2)12-9-10(5-3-4-8-14)6-7-11(12)13/h6-7,9H,3-5,8,14H2,1-2H3
InChIKeyCHSOYVZCAATBAM-UHFFFAOYSA-N
XLogP2.80
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3-aminopropyl)-2-bromo-N,N-dimethylaniline
CID 115113337
5-(4-aminobutyl)-2-bromoaniline
CID 117115644
3-(4-aminobutyl)-N,N-dimethylaniline
CID 117283311
4-[4-(4-aminobutyl)phenyl]butan-1-amine
CID 13016028
3-(3-bromo-4-methylphenyl)propan-1-amine
CID 82054491
5-[3-bromo-4-(2-methoxyethoxy)phenyl]pentan-1-amine
CID 113438566
5-(3-bromo-4-ethoxyphenyl)pentan-1-amine
CID 104662909
4-[4-[2-(dimethylamino)ethyl]phenyl]butan-1-amine
CID 117314930
4-(3,4-dimethylphenyl)butan-1-amine
CID 19797655
10-(4-bromophenyl)decan-1-amine
CID 70564089
4-(3-aminopropyl)-N,N-dimethyl-2-nitroaniline
CID 170867494
4-(aminomethyl)-2-bromo-N,N-dimethylaniline
CID 82795005

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline?
The IUPAC name of 5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline (CID 117115684) is 5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline.
What is the SMILES notation for 5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline?
The canonical SMILES for 5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline is CN(C)c1cc(CCCCN)ccc1Br.
What is the InChIKey of 5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline?
The InChIKey is CHSOYVZCAATBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2/c1-15(2)12-9-10(5-3-4-8-14)6-7-11(12)13/h6-7,9H,3-5,8,14H2,1-2H3.
What are the key properties of 5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline?
5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline has a molecular weight of 271.20 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline is sourced from PubChem (CID 117115684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).