2-bromo-N-butyl-N-methyl-4-[(propan-2-ylamino)methyl]aniline

C15H25BrN2 — CID 114062678

IUPAC2-bromo-N-butyl-N-methyl-4-[(propan-2-ylamino)methyl]aniline
SMILESCCCCN(C)c1ccc(CNC(C)C)cc1Br
InChIInChI=1S/C15H25BrN2/c1-5-6-9-18(4)15-8-7-13(10-14(15)16)11-17-12(2)3/h7-8,10,12,17H,5-6,9,11H2,1-4H3
InChIKeySAWDJISMCGKEGX-UHFFFAOYSA-N
MW313.28 g/mol
LogP4.18
Rot. Bonds7

About 2-bromo-N-butyl-N-methyl-4-[(propan-2-ylamino)methyl]aniline

2-bromo-N-butyl-N-methyl-4-[(propan-2-ylamino)methyl]aniline (PubChem CID 114062678) has the molecular formula C15H25BrN2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 2-bromo-N-butyl-N-methyl-4-[(propan-2-ylamino)methyl]aniline.

Molecular Properties

Compound Name2-bromo-N-butyl-N-methyl-4-[(propan-2-ylamino)methyl]aniline
PubChem CID114062678
Molecular FormulaC15H25BrN2
Molecular Weight313.28 g/mol
Exact Mass312.12
IUPAC Name2-bromo-N-butyl-N-methyl-4-[(propan-2-ylamino)methyl]aniline
SMILESCCCCN(C)c1ccc(CNC(C)C)cc1Br
InChIInChI=1S/C15H25BrN2/c1-5-6-9-18(4)15-8-7-13(10-14(15)16)11-17-12(2)3/h7-8,10,12,17H,5-6,9,11H2,1-4H3
InChIKeySAWDJISMCGKEGX-UHFFFAOYSA-N
XLogP4.18
TPSA15.27 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 ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)-2-bromo-N-butyl-N-methylaniline
CID 82795159
N-butyl-N-methyl-4-[(propan-2-ylamino)methyl]pyridin-2-amine
CID 62285974
4-[2-bromo-4-(ethylaminomethyl)-N-methylanilino]butan-2-ol
CID 114062857
2-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-pentylaniline
CID 63532676
N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine
CID 63501051
5-[2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]pentan-1-ol
CID 107201277
N-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-ethylpropan-1-amine
CID 102769494
N-butyl-2-ethoxy-N-ethyl-4-[(propan-2-ylamino)methyl]aniline
CID 84748737
3-bromo-4-[butyl(methyl)amino]benzonitrile
CID 82796941
N-butyl-N,N'-dimethyl-N'-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]ethane-1,2-diamine
CID 169214911
2-bromo-4-[(2-methoxyethylamino)methyl]-N-methyl-N-propylaniline
CID 114062703
N-[(3-bromo-4-methylphenyl)methyl]hexan-2-amine
CID 105401470

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-butyl-N-methyl-4-[(propan-2-ylamino)methyl]aniline?
The IUPAC name of 2-bromo-N-butyl-N-methyl-4-[(propan-2-ylamino)methyl]aniline (CID 114062678) is 2-bromo-N-butyl-N-methyl-4-[(propan-2-ylamino)methyl]aniline.
What is the SMILES notation for 2-bromo-N-butyl-N-methyl-4-[(propan-2-ylamino)methyl]aniline?
The canonical SMILES for 2-bromo-N-butyl-N-methyl-4-[(propan-2-ylamino)methyl]aniline is CCCCN(C)c1ccc(CNC(C)C)cc1Br.
What is the InChIKey of 2-bromo-N-butyl-N-methyl-4-[(propan-2-ylamino)methyl]aniline?
The InChIKey is SAWDJISMCGKEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2/c1-5-6-9-18(4)15-8-7-13(10-14(15)16)11-17-12(2)3/h7-8,10,12,17H,5-6,9,11H2,1-4H3.
What are the key properties of 2-bromo-N-butyl-N-methyl-4-[(propan-2-ylamino)methyl]aniline?
2-bromo-N-butyl-N-methyl-4-[(propan-2-ylamino)methyl]aniline has a molecular weight of 313.28 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-butyl-N-methyl-4-[(propan-2-ylamino)methyl]aniline is sourced from PubChem (CID 114062678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).