2-(butylamino)-4-methylbenzaldehyde

C12H17NO — CID 154316528

IUPAC2-(butylamino)-4-methylbenzaldehyde
SMILESCCCCNc1cc(C)ccc1C=O
InChIInChI=1S/C12H17NO/c1-3-4-7-13-12-8-10(2)5-6-11(12)9-14/h5-6,8-9,13H,3-4,7H2,1-2H3
InChIKeyJBXOIMMHPDFYCX-UHFFFAOYSA-N
MW191.27 g/mol
LogP3.02
Rot. Bonds5

About 2-(butylamino)-4-methylbenzaldehyde

2-(butylamino)-4-methylbenzaldehyde (PubChem CID 154316528) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 2-(butylamino)-4-methylbenzaldehyde.

Molecular Properties

Compound Name2-(butylamino)-4-methylbenzaldehyde
PubChem CID154316528
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name2-(butylamino)-4-methylbenzaldehyde
SMILESCCCCNc1cc(C)ccc1C=O
InChIInChI=1S/C12H17NO/c1-3-4-7-13-12-8-10(2)5-6-11(12)9-14/h5-6,8-9,13H,3-4,7H2,1-2H3
InChIKeyJBXOIMMHPDFYCX-UHFFFAOYSA-N
XLogP3.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-fluoro-5-methylaniline
CID 28877664
2-[4-(butylamino)butylamino]benzaldehyde
CID 56992730
2-ethyl-4-methylbenzaldehyde
CID 58929233
2-(butylamino)-5-methylbenzoic acid
CID 18802498
N-butyl-N'-(2,4-dimethylphenyl)ethane-1,2-diamine
CID 54805874
2-butoxy-4-methylbenzaldehyde
CID 162455333
5-methyl-2-nitro-N-octylaniline
CID 115568902
1-N,4-N-dibutyl-2,3-dimethylbenzene-1,4-diamine
CID 19915579
2-hydroxy-3-(pentylamino)benzaldehyde
CID 88730085
2-chloro-N-decyl-4-methylaniline
CID 63489010
ethane;2-methanimidoyl-N-(3-methoxypropyl)-5-methylaniline
CID 143562507
4-methyl-2-N-propylbenzene-1,2-diamine
CID 58056820

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-4-methylbenzaldehyde?
The IUPAC name of 2-(butylamino)-4-methylbenzaldehyde (CID 154316528) is 2-(butylamino)-4-methylbenzaldehyde.
What is the SMILES notation for 2-(butylamino)-4-methylbenzaldehyde?
The canonical SMILES for 2-(butylamino)-4-methylbenzaldehyde is CCCCNc1cc(C)ccc1C=O.
What is the InChIKey of 2-(butylamino)-4-methylbenzaldehyde?
The InChIKey is JBXOIMMHPDFYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-3-4-7-13-12-8-10(2)5-6-11(12)9-14/h5-6,8-9,13H,3-4,7H2,1-2H3.
What are the key properties of 2-(butylamino)-4-methylbenzaldehyde?
2-(butylamino)-4-methylbenzaldehyde has a molecular weight of 191.27 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-4-methylbenzaldehyde is sourced from PubChem (CID 154316528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).