N'-butyl-N-methyl-N'-phenylpentane-1,5-diamine

C16H28N2 — CID 64584472

IUPACN'-butyl-N-methyl-N'-phenylpentane-1,5-diamine
SMILESCCCCN(CCCCCNC)c1ccccc1
InChIInChI=1S/C16H28N2/c1-3-4-14-18(15-10-6-9-13-17-2)16-11-7-5-8-12-16/h5,7-8,11-12,17H,3-4,6,9-10,13-15H2,1-2H3
InChIKeyIAGGLCRYTGZEBG-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.68
Rot. Bonds10

About N'-butyl-N-methyl-N'-phenylpentane-1,5-diamine

N'-butyl-N-methyl-N'-phenylpentane-1,5-diamine (PubChem CID 64584472) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is N'-butyl-N-methyl-N'-phenylpentane-1,5-diamine.

Molecular Properties

Compound NameN'-butyl-N-methyl-N'-phenylpentane-1,5-diamine
PubChem CID64584472
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC NameN'-butyl-N-methyl-N'-phenylpentane-1,5-diamine
SMILESCCCCN(CCCCCNC)c1ccccc1
InChIInChI=1S/C16H28N2/c1-3-4-14-18(15-10-6-9-13-17-2)16-11-7-5-8-12-16/h5,7-8,11-12,17H,3-4,6,9-10,13-15H2,1-2H3
InChIKeyIAGGLCRYTGZEBG-UHFFFAOYSA-N
XLogP3.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-ethyl-N-methyl-N'-phenylpentane-1,5-diamine
CID 62424864
N,N-di(nonyl)aniline
CID 22637953
N-heptyl-N-pentylaniline
CID 154378615
N,N-dibutylaniline;propane;prop-1-ene
CID 142114632
N,N-dibutylaniline;perchloric acid
CID 71443116
N-(fluoromethyl)-N-hexylaniline
CID 22637345
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
N-butyl-N',2,2-trimethyl-N-phenylpropane-1,3-diamine
CID 64586402
N'-butyl-N-(2-methylbutan-2-yl)-N'-phenylethane-1,2-diamine
CID 64586415
N,N-dibutyl-4-phenoxyaniline
CID 70287986
1-N-butyl-2-N,2-dimethyl-1-N-phenylpropane-1,2-diamine
CID 64586766
N'-ethyl-N-heptyl-N'-phenylethane-1,2-diamine
CID 54806414

Frequently Asked Questions

What is the IUPAC name of N'-butyl-N-methyl-N'-phenylpentane-1,5-diamine?
The IUPAC name of N'-butyl-N-methyl-N'-phenylpentane-1,5-diamine (CID 64584472) is N'-butyl-N-methyl-N'-phenylpentane-1,5-diamine.
What is the SMILES notation for N'-butyl-N-methyl-N'-phenylpentane-1,5-diamine?
The canonical SMILES for N'-butyl-N-methyl-N'-phenylpentane-1,5-diamine is CCCCN(CCCCCNC)c1ccccc1.
What is the InChIKey of N'-butyl-N-methyl-N'-phenylpentane-1,5-diamine?
The InChIKey is IAGGLCRYTGZEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-3-4-14-18(15-10-6-9-13-17-2)16-11-7-5-8-12-16/h5,7-8,11-12,17H,3-4,6,9-10,13-15H2,1-2H3.
What are the key properties of N'-butyl-N-methyl-N'-phenylpentane-1,5-diamine?
N'-butyl-N-methyl-N'-phenylpentane-1,5-diamine has a molecular weight of 248.41 g/mol, XLogP of 3.68, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-N-methyl-N'-phenylpentane-1,5-diamine is sourced from PubChem (CID 64584472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).