5-bromo-2-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline

C15H25BrN2 — CID 79712891

IUPAC5-bromo-2-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline
SMILESCC(C)(C)CC(C)(C)NCc1ccc(Br)cc1N
InChIInChI=1S/C15H25BrN2/c1-14(2,3)10-15(4,5)18-9-11-6-7-12(16)8-13(11)17/h6-8,18H,9-10,17H2,1-5H3
InChIKeyYIUWUDHLNPGJEL-UHFFFAOYSA-N
MW313.28 g/mol
LogP4.34
Rot. Bonds4

About 5-bromo-2-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline

5-bromo-2-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline (PubChem CID 79712891) has the molecular formula C15H25BrN2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 5-bromo-2-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline
PubChem CID79712891
Molecular FormulaC15H25BrN2
Molecular Weight313.28 g/mol
Exact Mass312.12
IUPAC Name5-bromo-2-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline
SMILESCC(C)(C)CC(C)(C)NCc1ccc(Br)cc1N
InChIInChI=1S/C15H25BrN2/c1-14(2,3)10-15(4,5)18-9-11-6-7-12(16)8-13(11)17/h6-8,18H,9-10,17H2,1-5H3
InChIKeyYIUWUDHLNPGJEL-UHFFFAOYSA-N
XLogP4.34
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine
CID 65342502
3-methoxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline
CID 107208352
N-[(3-bromophenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
CID 17331375
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine
CID 17055271
2-amino-5-bromo-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 63401977
5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-2-amine
CID 82344532
5-bromo-2-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]aniline
CID 79713598
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
CID 17331469
5-bromo-2-[(2,2,3,3-tetrafluoropropylamino)methyl]aniline
CID 106293884
5-bromo-2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]aniline
CID 106219106
5-bromo-2-(2-methylbutan-2-yloxymethyl)aniline
CID 114380790
N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 17158456

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline?
The IUPAC name of 5-bromo-2-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline (CID 79712891) is 5-bromo-2-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline.
What is the SMILES notation for 5-bromo-2-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline?
The canonical SMILES for 5-bromo-2-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline is CC(C)(C)CC(C)(C)NCc1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline?
The InChIKey is YIUWUDHLNPGJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2/c1-14(2,3)10-15(4,5)18-9-11-6-7-12(16)8-13(11)17/h6-8,18H,9-10,17H2,1-5H3.
What are the key properties of 5-bromo-2-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline?
5-bromo-2-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline has a molecular weight of 313.28 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline is sourced from PubChem (CID 79712891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).