4-bromo-3-[[butan-2-yl(butyl)amino]methyl]aniline

C15H25BrN2 — CID 113281319

IUPAC4-bromo-3-[[butan-2-yl(butyl)amino]methyl]aniline
SMILESCCCCN(Cc1cc(N)ccc1Br)C(C)CC
InChIInChI=1S/C15H25BrN2/c1-4-6-9-18(12(3)5-2)11-13-10-14(17)7-8-15(13)16/h7-8,10,12H,4-6,9,11,17H2,1-3H3
InChIKeySZXCNVPAMTXHHX-UHFFFAOYSA-N
MW313.28 g/mol
LogP4.43
Rot. Bonds7

About 4-bromo-3-[[butan-2-yl(butyl)amino]methyl]aniline

4-bromo-3-[[butan-2-yl(butyl)amino]methyl]aniline (PubChem CID 113281319) has the molecular formula C15H25BrN2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 4-bromo-3-[[butan-2-yl(butyl)amino]methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-[[butan-2-yl(butyl)amino]methyl]aniline
PubChem CID113281319
Molecular FormulaC15H25BrN2
Molecular Weight313.28 g/mol
Exact Mass312.12
IUPAC Name4-bromo-3-[[butan-2-yl(butyl)amino]methyl]aniline
SMILESCCCCN(Cc1cc(N)ccc1Br)C(C)CC
InChIInChI=1S/C15H25BrN2/c1-4-6-9-18(12(3)5-2)11-13-10-14(17)7-8-15(13)16/h7-8,10,12H,4-6,9,11,17H2,1-3H3
InChIKeySZXCNVPAMTXHHX-UHFFFAOYSA-N
XLogP4.43
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-N-butan-2-yl-1-N-butylbenzene-1,4-diamine
CID 63406245
2-[[butan-2-yl(butyl)amino]methyl]-5-fluoroaniline
CID 64769385
4-bromo-3-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline
CID 115297660
N-[(4-bromothiophen-2-yl)methyl]-N-butan-2-ylbutan-1-amine
CID 63458496
methyl 3-bromo-4-[[butan-2-yl(butyl)amino]methyl]benzoate
CID 102767391
N-[(4-bromo-3-nitrophenyl)methyl]-N-butan-2-ylbutan-1-amine
CID 115557705
N-[(2-bromo-5-methoxyphenyl)methyl]-N-(2-methoxyethyl)butan-2-amine
CID 65325866
N-[[5-(aminomethyl)-2-methylthiophen-3-yl]methyl]-N-butan-2-ylbutan-1-amine
CID 80728083
4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]aniline
CID 113281322
4-bromo-3-[[propan-2-yl(propyl)amino]methyl]phenol
CID 82977711
4-bromo-3-[2-(dimethylamino)ethyl]aniline
CID 70451093
4-bromo-3-[[2-ethoxyethyl(methyl)amino]methyl]aniline
CID 115297795

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[butan-2-yl(butyl)amino]methyl]aniline?
The IUPAC name of 4-bromo-3-[[butan-2-yl(butyl)amino]methyl]aniline (CID 113281319) is 4-bromo-3-[[butan-2-yl(butyl)amino]methyl]aniline.
What is the SMILES notation for 4-bromo-3-[[butan-2-yl(butyl)amino]methyl]aniline?
The canonical SMILES for 4-bromo-3-[[butan-2-yl(butyl)amino]methyl]aniline is CCCCN(Cc1cc(N)ccc1Br)C(C)CC.
What is the InChIKey of 4-bromo-3-[[butan-2-yl(butyl)amino]methyl]aniline?
The InChIKey is SZXCNVPAMTXHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2/c1-4-6-9-18(12(3)5-2)11-13-10-14(17)7-8-15(13)16/h7-8,10,12H,4-6,9,11,17H2,1-3H3.
What are the key properties of 4-bromo-3-[[butan-2-yl(butyl)amino]methyl]aniline?
4-bromo-3-[[butan-2-yl(butyl)amino]methyl]aniline has a molecular weight of 313.28 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[[butan-2-yl(butyl)amino]methyl]aniline is sourced from PubChem (CID 113281319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).