4-[(3,3-dimethylbutylamino)methyl]aniline;propane

C16H30N2 — CID 142150062

IUPAC4-[(3,3-dimethylbutylamino)methyl]aniline;propane
SMILESCC(C)(C)CCNCc1ccc(N)cc1.CCC
InChIInChI=1S/C13H22N2.C3H8/c1-13(2,3)8-9-15-10-11-4-6-12(14)7-5-11;1-3-2/h4-7,15H,8-10,14H2,1-3H3;3H2,1-2H3
InChIKeyWKBOCMYYGYEBIT-UHFFFAOYSA-N
MW250.43 g/mol
LogP4.21
Rot. Bonds4

About 4-[(3,3-dimethylbutylamino)methyl]aniline;propane

4-[(3,3-dimethylbutylamino)methyl]aniline;propane (PubChem CID 142150062) has the molecular formula C16H30N2 and a molecular weight of 250.43 g/mol. Its IUPAC name is 4-[(3,3-dimethylbutylamino)methyl]aniline;propane.

Molecular Properties

Compound Name4-[(3,3-dimethylbutylamino)methyl]aniline;propane
PubChem CID142150062
Molecular FormulaC16H30N2
Molecular Weight250.43 g/mol
Exact Mass250.24
IUPAC Name4-[(3,3-dimethylbutylamino)methyl]aniline;propane
SMILESCC(C)(C)CCNCc1ccc(N)cc1.CCC
InChIInChI=1S/C13H22N2.C3H8/c1-13(2,3)8-9-15-10-11-4-6-12(14)7-5-11;1-3-2/h4-7,15H,8-10,14H2,1-3H3;3H2,1-2H3
InChIKeyWKBOCMYYGYEBIT-UHFFFAOYSA-N
XLogP4.21
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(3,3-dimethylbutylsulfanyl)phenyl]methyl]propan-1-amine
CID 113384839
N'-[(4-aminophenyl)methyl]ethane-1,2-diamine
CID 13286601
4-[(2-methoxyethylamino)methyl]aniline
CID 22569430
3-methyl-1-N-[(4-propylphenyl)methyl]butane-1,3-diamine
CID 115200583
3,3-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine
CID 115594019
N-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylbutan-1-amine
CID 115683638
N-[(4-aminophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 82672398
N-[(4-ethylphenyl)methyl]-3-methoxy-3-methylbutan-1-amine
CID 106899543
3,3-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine
CID 115581160
N-[(4-methoxy-3-methylphenyl)methyl]-3,3-dimethylbutan-1-amine
CID 115581213
4-[[(4-propan-2-ylphenyl)methylamino]methyl]aniline
CID 115212458
2-methyl-4-[(4-methylphenyl)methylamino]butan-2-ol
CID 79360596

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethylbutylamino)methyl]aniline;propane?
The IUPAC name of 4-[(3,3-dimethylbutylamino)methyl]aniline;propane (CID 142150062) is 4-[(3,3-dimethylbutylamino)methyl]aniline;propane.
What is the SMILES notation for 4-[(3,3-dimethylbutylamino)methyl]aniline;propane?
The canonical SMILES for 4-[(3,3-dimethylbutylamino)methyl]aniline;propane is CC(C)(C)CCNCc1ccc(N)cc1.CCC.
What is the InChIKey of 4-[(3,3-dimethylbutylamino)methyl]aniline;propane?
The InChIKey is WKBOCMYYGYEBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2.C3H8/c1-13(2,3)8-9-15-10-11-4-6-12(14)7-5-11;1-3-2/h4-7,15H,8-10,14H2,1-3H3;3H2,1-2H3.
What are the key properties of 4-[(3,3-dimethylbutylamino)methyl]aniline;propane?
4-[(3,3-dimethylbutylamino)methyl]aniline;propane has a molecular weight of 250.43 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethylbutylamino)methyl]aniline;propane is sourced from PubChem (CID 142150062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).