N'-benzyl-N'-ethyl-N-heptan-2-ylethane-1,2-diamine

C18H32N2 — CID 63502856

IUPACN'-benzyl-N'-ethyl-N-heptan-2-ylethane-1,2-diamine
SMILESCCCCCC(C)NCCN(CC)Cc1ccccc1
InChIInChI=1S/C18H32N2/c1-4-6-8-11-17(3)19-14-15-20(5-2)16-18-12-9-7-10-13-18/h7,9-10,12-13,17,19H,4-6,8,11,14-16H2,1-3H3
InChIKeyFNQKRSIKECMBSY-UHFFFAOYSA-N
MW276.47 g/mol
LogP4.07
Rot. Bonds11

About N'-benzyl-N'-ethyl-N-heptan-2-ylethane-1,2-diamine

N'-benzyl-N'-ethyl-N-heptan-2-ylethane-1,2-diamine (PubChem CID 63502856) has the molecular formula C18H32N2 and a molecular weight of 276.47 g/mol. Its IUPAC name is N'-benzyl-N'-ethyl-N-heptan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-benzyl-N'-ethyl-N-heptan-2-ylethane-1,2-diamine
PubChem CID63502856
Molecular FormulaC18H32N2
Molecular Weight276.47 g/mol
Exact Mass276.26
IUPAC NameN'-benzyl-N'-ethyl-N-heptan-2-ylethane-1,2-diamine
SMILESCCCCCC(C)NCCN(CC)Cc1ccccc1
InChIInChI=1S/C18H32N2/c1-4-6-8-11-17(3)19-14-15-20(5-2)16-18-12-9-7-10-13-18/h7,9-10,12-13,17,19H,4-6,8,11,14-16H2,1-3H3
InChIKeyFNQKRSIKECMBSY-UHFFFAOYSA-N
XLogP4.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
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'-benzyl-N'-ethyl-N-pentylethane-1,2-diamine
CID 62574894
N'-benzyl-N-hexan-2-yl-N'-methylpropane-1,3-diamine
CID 43760711
(2R)-N-benzylheptan-2-amine
CID 14923313
N-[[4-(diethylaminomethyl)phenyl]methyl]hexan-2-amine
CID 43770019
6-phenyl-N-propylhexan-2-amine
CID 61485022
N-benzylnonadecan-2-amine;hydrochloride
CID 173191574
N,N-dibenzyl-1-phenylmethanamine;hexane
CID 174855522
N-(4-phenylbutyl)hexan-2-amine
CID 114333315
4-N-[2-(diethylamino)ethyl]-1-N,1-N-diethylpentane-1,4-diamine
CID 43199211
N,N-dibenzyldodecan-1-amine
CID 11508874
N-benzyl-N-butyl-3-methylbutan-1-amine
CID 21355603
N-ethyl-N-[[4-[2-(propan-2-ylamino)ethyl]phenyl]methyl]butan-1-amine
CID 105346595

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-ethyl-N-heptan-2-ylethane-1,2-diamine?
The IUPAC name of N'-benzyl-N'-ethyl-N-heptan-2-ylethane-1,2-diamine (CID 63502856) is N'-benzyl-N'-ethyl-N-heptan-2-ylethane-1,2-diamine.
What is the SMILES notation for N'-benzyl-N'-ethyl-N-heptan-2-ylethane-1,2-diamine?
The canonical SMILES for N'-benzyl-N'-ethyl-N-heptan-2-ylethane-1,2-diamine is CCCCCC(C)NCCN(CC)Cc1ccccc1.
What is the InChIKey of N'-benzyl-N'-ethyl-N-heptan-2-ylethane-1,2-diamine?
The InChIKey is FNQKRSIKECMBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2/c1-4-6-8-11-17(3)19-14-15-20(5-2)16-18-12-9-7-10-13-18/h7,9-10,12-13,17,19H,4-6,8,11,14-16H2,1-3H3.
What are the key properties of N'-benzyl-N'-ethyl-N-heptan-2-ylethane-1,2-diamine?
N'-benzyl-N'-ethyl-N-heptan-2-ylethane-1,2-diamine has a molecular weight of 276.47 g/mol, XLogP of 4.07, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-ethyl-N-heptan-2-ylethane-1,2-diamine is sourced from PubChem (CID 63502856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).