N-heptan-3-yl-N'-methyl-N'-phenylpropane-1,3-diamine

C17H30N2 — CID 63946266

IUPACN-heptan-3-yl-N'-methyl-N'-phenylpropane-1,3-diamine
SMILESCCCCC(CC)NCCCN(C)c1ccccc1
InChIInChI=1S/C17H30N2/c1-4-6-11-16(5-2)18-14-10-15-19(3)17-12-8-7-9-13-17/h7-9,12-13,16,18H,4-6,10-11,14-15H2,1-3H3
InChIKeyWCXDQHBGSPYFPY-UHFFFAOYSA-N
MW262.44 g/mol
LogP4.07
Rot. Bonds10

About N-heptan-3-yl-N'-methyl-N'-phenylpropane-1,3-diamine

N-heptan-3-yl-N'-methyl-N'-phenylpropane-1,3-diamine (PubChem CID 63946266) has the molecular formula C17H30N2 and a molecular weight of 262.44 g/mol. Its IUPAC name is N-heptan-3-yl-N'-methyl-N'-phenylpropane-1,3-diamine.

Molecular Properties

Compound NameN-heptan-3-yl-N'-methyl-N'-phenylpropane-1,3-diamine
PubChem CID63946266
Molecular FormulaC17H30N2
Molecular Weight262.44 g/mol
Exact Mass262.24
IUPAC NameN-heptan-3-yl-N'-methyl-N'-phenylpropane-1,3-diamine
SMILESCCCCC(CC)NCCCN(C)c1ccccc1
InChIInChI=1S/C17H30N2/c1-4-6-11-16(5-2)18-14-10-15-19(3)17-12-8-7-9-13-17/h7-9,12-13,16,18H,4-6,10-11,14-15H2,1-3H3
InChIKeyWCXDQHBGSPYFPY-UHFFFAOYSA-N
XLogP4.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 54.07
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-heptyl-N-methylaniline
CID 54015540
2-N-[3-(N-methylanilino)propyl]propane-1,2-diamine
CID 103387090
N-dodecyl-N-methylaniline;hydrochloride
CID 23333551
N-heptan-3-yl-N',N'-dimethylethane-1,2-diamine
CID 63946060
N-pentylheptan-3-amine
CID 63944300
N-(1-cyclopropylethyl)-N'-methyl-N'-phenylpropane-1,3-diamine
CID 43192316
1-N-butyl-1-N-phenyl-2-N-propylbutane-1,2-diamine
CID 64585190
N-(4-bromohexyl)-N-methylaniline
CID 56992251
3-[3-(N-methylanilino)propylamino]butanoic acid
CID 43536640
N-[3-(N-methylanilino)propyl]pentanamide
CID 78799629
(2S)-2-amino-N-[2-(N-methylanilino)ethyl]hexanamide
CID 103831929
N',N'-dimethyl-N-[3-(N-methylanilino)propyl]propane-1,3-diamine
CID 114525044

Frequently Asked Questions

What is the IUPAC name of N-heptan-3-yl-N'-methyl-N'-phenylpropane-1,3-diamine?
The IUPAC name of N-heptan-3-yl-N'-methyl-N'-phenylpropane-1,3-diamine (CID 63946266) is N-heptan-3-yl-N'-methyl-N'-phenylpropane-1,3-diamine.
What is the SMILES notation for N-heptan-3-yl-N'-methyl-N'-phenylpropane-1,3-diamine?
The canonical SMILES for N-heptan-3-yl-N'-methyl-N'-phenylpropane-1,3-diamine is CCCCC(CC)NCCCN(C)c1ccccc1.
What is the InChIKey of N-heptan-3-yl-N'-methyl-N'-phenylpropane-1,3-diamine?
The InChIKey is WCXDQHBGSPYFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2/c1-4-6-11-16(5-2)18-14-10-15-19(3)17-12-8-7-9-13-17/h7-9,12-13,16,18H,4-6,10-11,14-15H2,1-3H3.
What are the key properties of N-heptan-3-yl-N'-methyl-N'-phenylpropane-1,3-diamine?
N-heptan-3-yl-N'-methyl-N'-phenylpropane-1,3-diamine has a molecular weight of 262.44 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-3-yl-N'-methyl-N'-phenylpropane-1,3-diamine is sourced from PubChem (CID 63946266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).