5-[1-(butylamino)propan-2-yl]-2-chloroaniline

C13H21ClN2 — CID 130426232

IUPAC5-[1-(butylamino)propan-2-yl]-2-chloroaniline
SMILESCCCCNCC(C)c1ccc(Cl)c(N)c1
InChIInChI=1S/C13H21ClN2/c1-3-4-7-16-9-10(2)11-5-6-12(14)13(15)8-11/h5-6,8,10,16H,3-4,7,9,15H2,1-2H3
InChIKeyDOAOORPOCACHIA-UHFFFAOYSA-N
MW240.78 g/mol
LogP3.42
Rot. Bonds6

About 5-[1-(butylamino)propan-2-yl]-2-chloroaniline

5-[1-(butylamino)propan-2-yl]-2-chloroaniline (PubChem CID 130426232) has the molecular formula C13H21ClN2 and a molecular weight of 240.78 g/mol. Its IUPAC name is 5-[1-(butylamino)propan-2-yl]-2-chloroaniline.

Molecular Properties

Compound Name5-[1-(butylamino)propan-2-yl]-2-chloroaniline
PubChem CID130426232
Molecular FormulaC13H21ClN2
Molecular Weight240.78 g/mol
Exact Mass240.14
IUPAC Name5-[1-(butylamino)propan-2-yl]-2-chloroaniline
SMILESCCCCNCC(C)c1ccc(Cl)c(N)c1
InChIInChI=1S/C13H21ClN2/c1-3-4-7-16-9-10(2)11-5-6-12(14)13(15)8-11/h5-6,8,10,16H,3-4,7,9,15H2,1-2H3
InChIKeyDOAOORPOCACHIA-UHFFFAOYSA-N
XLogP3.42
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.78
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(1-aminopropan-2-yl)-2-chloroaniline
CID 84659886
2-(butylamino)-1-(3,4-dichlorophenyl)ethanol
CID 82315757
N-[2,2-bis(3-chloro-4-methylphenyl)ethyl]butan-1-amine
CID 173069092
5-(1-aminopropyl)-2-chloroaniline
CID 67750170
2-(2,5-dichlorophenyl)-N-propylpropan-1-amine
CID 66436500
3-amino-4-chloro-N-dodecylbenzenesulfonamide
CID 5086420
4-amino-N-butyl-2,5-dichlorobenzenesulfonamide
CID 70634654
3-amino-4-chloro-N-(3-methylbutyl)benzenesulfonamide
CID 29267246
N-[2-(4-butan-2-ylphenoxy)propyl]butan-1-amine
CID 107668612
N-[2-(2-chloro-4-methylphenoxy)propyl]butan-1-amine
CID 55104480
3-amino-4-chloro-N-(5-methylhexyl)benzenesulfonamide
CID 115324593
(2S)-3-(3-amino-4-chlorophenyl)-2-methylpentanoic acid
CID 67215463

Frequently Asked Questions

What is the IUPAC name of 5-[1-(butylamino)propan-2-yl]-2-chloroaniline?
The IUPAC name of 5-[1-(butylamino)propan-2-yl]-2-chloroaniline (CID 130426232) is 5-[1-(butylamino)propan-2-yl]-2-chloroaniline.
What is the SMILES notation for 5-[1-(butylamino)propan-2-yl]-2-chloroaniline?
The canonical SMILES for 5-[1-(butylamino)propan-2-yl]-2-chloroaniline is CCCCNCC(C)c1ccc(Cl)c(N)c1.
What is the InChIKey of 5-[1-(butylamino)propan-2-yl]-2-chloroaniline?
The InChIKey is DOAOORPOCACHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2/c1-3-4-7-16-9-10(2)11-5-6-12(14)13(15)8-11/h5-6,8,10,16H,3-4,7,9,15H2,1-2H3.
What are the key properties of 5-[1-(butylamino)propan-2-yl]-2-chloroaniline?
5-[1-(butylamino)propan-2-yl]-2-chloroaniline has a molecular weight of 240.78 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(butylamino)propan-2-yl]-2-chloroaniline is sourced from PubChem (CID 130426232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).