N'-ethyl-N'-heptyl-1-phenylbutane-1,4-diamine

C19H34N2 — CID 174264549

IUPACN'-ethyl-N'-heptyl-1-phenylbutane-1,4-diamine
SMILESCCCCCCCN(CC)CCCC(N)c1ccccc1
InChIInChI=1S/C19H34N2/c1-3-5-6-7-11-16-21(4-2)17-12-15-19(20)18-13-9-8-10-14-18/h8-10,13-14,19H,3-7,11-12,15-17,20H2,1-2H3
InChIKeyKKZVVVJCXIOAHF-UHFFFAOYSA-N
MW290.49 g/mol
LogP4.76
Rot. Bonds12

About N'-ethyl-N'-heptyl-1-phenylbutane-1,4-diamine

N'-ethyl-N'-heptyl-1-phenylbutane-1,4-diamine (PubChem CID 174264549) has the molecular formula C19H34N2 and a molecular weight of 290.49 g/mol. Its IUPAC name is N'-ethyl-N'-heptyl-1-phenylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-ethyl-N'-heptyl-1-phenylbutane-1,4-diamine
PubChem CID174264549
Molecular FormulaC19H34N2
Molecular Weight290.49 g/mol
Exact Mass290.27
IUPAC NameN'-ethyl-N'-heptyl-1-phenylbutane-1,4-diamine
SMILESCCCCCCCN(CC)CCCC(N)c1ccccc1
InChIInChI=1S/C19H34N2/c1-3-5-6-7-11-16-21(4-2)17-12-15-19(20)18-13-9-8-10-14-18/h8-10,13-14,19H,3-7,11-12,15-17,20H2,1-2H3
InChIKeyKKZVVVJCXIOAHF-UHFFFAOYSA-N
XLogP4.76
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.49
LogP ≤ 54.76
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

1-phenyldecan-1-amine
CID 43175860
1-phenylheptadecan-1-amine;hydrobromide
CID 20538047
chloromethane;1-phenyltridecan-1-amine
CID 175245788
1-phenylhexan-1-amine;hydrochloride
CID 3033249
N,N-diethylpentan-1-amine;1-phenylethanamine
CID 175350280
N'-ethyl-N'-methyl-1-phenylbutane-1,4-diamine
CID 63322236
N',N'-bis(2-methylpropyl)-1-phenylbutane-1,4-diamine
CID 63321844
N'-butan-2-yl-N'-ethyl-1-phenylbutane-1,4-diamine
CID 63321755
N-ethyl-N-(2-phenylethyl)heptan-1-amine
CID 59678043
N'-(2-amino-2-phenylethyl)-N,N,N'-triethylpropane-1,3-diamine
CID 102992514
(2S)-1-N,1-N-dioctyl-3-phenylpropane-1,2-diamine
CID 102052520
N-ethyl-N-(4-nitro-4-phenylbutyl)heptan-1-amine;oxalic acid
CID 173395187

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N'-heptyl-1-phenylbutane-1,4-diamine?
The IUPAC name of N'-ethyl-N'-heptyl-1-phenylbutane-1,4-diamine (CID 174264549) is N'-ethyl-N'-heptyl-1-phenylbutane-1,4-diamine.
What is the SMILES notation for N'-ethyl-N'-heptyl-1-phenylbutane-1,4-diamine?
The canonical SMILES for N'-ethyl-N'-heptyl-1-phenylbutane-1,4-diamine is CCCCCCCN(CC)CCCC(N)c1ccccc1.
What is the InChIKey of N'-ethyl-N'-heptyl-1-phenylbutane-1,4-diamine?
The InChIKey is KKZVVVJCXIOAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2/c1-3-5-6-7-11-16-21(4-2)17-12-15-19(20)18-13-9-8-10-14-18/h8-10,13-14,19H,3-7,11-12,15-17,20H2,1-2H3.
What are the key properties of N'-ethyl-N'-heptyl-1-phenylbutane-1,4-diamine?
N'-ethyl-N'-heptyl-1-phenylbutane-1,4-diamine has a molecular weight of 290.49 g/mol, XLogP of 4.76, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N'-heptyl-1-phenylbutane-1,4-diamine is sourced from PubChem (CID 174264549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).