N-butyl-N',2,2-trimethyl-N-phenylpropane-1,3-diamine

C16H28N2 — CID 64586402

IUPACN-butyl-N',2,2-trimethyl-N-phenylpropane-1,3-diamine
SMILESCCCCN(CC(C)(C)CNC)c1ccccc1
InChIInChI=1S/C16H28N2/c1-5-6-12-18(14-16(2,3)13-17-4)15-10-8-7-9-11-15/h7-11,17H,5-6,12-14H2,1-4H3
InChIKeyTXDCYCSYGHUJAT-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.54
Rot. Bonds8

About N-butyl-N',2,2-trimethyl-N-phenylpropane-1,3-diamine

N-butyl-N',2,2-trimethyl-N-phenylpropane-1,3-diamine (PubChem CID 64586402) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is N-butyl-N',2,2-trimethyl-N-phenylpropane-1,3-diamine.

Molecular Properties

Compound NameN-butyl-N',2,2-trimethyl-N-phenylpropane-1,3-diamine
PubChem CID64586402
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC NameN-butyl-N',2,2-trimethyl-N-phenylpropane-1,3-diamine
SMILESCCCCN(CC(C)(C)CNC)c1ccccc1
InChIInChI=1S/C16H28N2/c1-5-6-12-18(14-16(2,3)13-17-4)15-10-8-7-9-11-15/h7-11,17H,5-6,12-14H2,1-4H3
InChIKeyTXDCYCSYGHUJAT-UHFFFAOYSA-N
XLogP3.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-butyl-N'-cyclopropyl-2,2-dimethyl-N-phenylpropane-1,3-diamine
CID 64586599
1-N-butyl-2-N,2-dimethyl-1-N-phenylpropane-1,2-diamine
CID 64586766
3-(N-butylanilino)-2-methyl-2-(methylamino)propan-1-ol
CID 64810426
3-(N-butylanilino)-2,2-dimethylpropanal
CID 64584464
N'-butyl-N-methyl-N'-phenylpentane-1,5-diamine
CID 64584472
1-N-butyl-2,2-dimethyl-1-N-phenyl-3-N-propylbutane-1,3-diamine
CID 66453458
2-amino-3-(N-butylanilino)-2-methylpropanamide
CID 64585233
N'-butyl-N-(2-methylbutan-2-yl)-N'-phenylethane-1,2-diamine
CID 64586415
3-(N-butylanilino)-2-(cyclopropylamino)-2-methylpropan-1-ol
CID 64810630
N,N-di(nonyl)aniline
CID 22637953
N-heptyl-N-pentylaniline
CID 154378615
N,N-dibutylaniline;propane;prop-1-ene
CID 142114632

Frequently Asked Questions

What is the IUPAC name of N-butyl-N',2,2-trimethyl-N-phenylpropane-1,3-diamine?
The IUPAC name of N-butyl-N',2,2-trimethyl-N-phenylpropane-1,3-diamine (CID 64586402) is N-butyl-N',2,2-trimethyl-N-phenylpropane-1,3-diamine.
What is the SMILES notation for N-butyl-N',2,2-trimethyl-N-phenylpropane-1,3-diamine?
The canonical SMILES for N-butyl-N',2,2-trimethyl-N-phenylpropane-1,3-diamine is CCCCN(CC(C)(C)CNC)c1ccccc1.
What is the InChIKey of N-butyl-N',2,2-trimethyl-N-phenylpropane-1,3-diamine?
The InChIKey is TXDCYCSYGHUJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-5-6-12-18(14-16(2,3)13-17-4)15-10-8-7-9-11-15/h7-11,17H,5-6,12-14H2,1-4H3.
What are the key properties of N-butyl-N',2,2-trimethyl-N-phenylpropane-1,3-diamine?
N-butyl-N',2,2-trimethyl-N-phenylpropane-1,3-diamine has a molecular weight of 248.41 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N',2,2-trimethyl-N-phenylpropane-1,3-diamine is sourced from PubChem (CID 64586402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).