1-N'-benzyl-1-N-ethyloctane-1,1-diamine

C17H30N2 — CID 170086019

IUPAC1-N'-benzyl-1-N-ethyloctane-1,1-diamine
SMILESCCCCCCCC(NCC)NCc1ccccc1
InChIInChI=1S/C17H30N2/c1-3-5-6-7-11-14-17(18-4-2)19-15-16-12-9-8-10-13-16/h8-10,12-13,17-19H,3-7,11,14-15H2,1-2H3
InChIKeyDEYVUZNKUYZFMZ-UHFFFAOYSA-N
MW262.44 g/mol
LogP4.07
Rot. Bonds11

About 1-N'-benzyl-1-N-ethyloctane-1,1-diamine

1-N'-benzyl-1-N-ethyloctane-1,1-diamine (PubChem CID 170086019) has the molecular formula C17H30N2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 1-N'-benzyl-1-N-ethyloctane-1,1-diamine.

Molecular Properties

Compound Name1-N'-benzyl-1-N-ethyloctane-1,1-diamine
PubChem CID170086019
Molecular FormulaC17H30N2
Molecular Weight262.44 g/mol
Exact Mass262.24
IUPAC Name1-N'-benzyl-1-N-ethyloctane-1,1-diamine
SMILESCCCCCCCC(NCC)NCc1ccccc1
InChIInChI=1S/C17H30N2/c1-3-5-6-7-11-14-17(18-4-2)19-15-16-12-9-8-10-13-16/h8-10,12-13,17-19H,3-7,11,14-15H2,1-2H3
InChIKeyDEYVUZNKUYZFMZ-UHFFFAOYSA-N
XLogP4.07
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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(2R)-N-benzylheptan-2-amine
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2-(benzylamino)nonanoic acid
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(2S,3S,4R)-4-(benzylamino)octadecane-1,2,3-triol
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1-(benzylamino)octan-2-ol
CID 71341698
1-(benzylamino)decan-2-ol
CID 42614665
(2S)-1-(benzylamino)dodecan-2-ol
CID 98082078
N-ethyl-1-[2-[1-(ethylamino)tridecyl]phenyl]tridecan-1-amine
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1-N'-ethyl-1-N-methyloctane-1,1-diamine
CID 141456567

Frequently Asked Questions

What is the IUPAC name of 1-N'-benzyl-1-N-ethyloctane-1,1-diamine?
The IUPAC name of 1-N'-benzyl-1-N-ethyloctane-1,1-diamine (CID 170086019) is 1-N'-benzyl-1-N-ethyloctane-1,1-diamine.
What is the SMILES notation for 1-N'-benzyl-1-N-ethyloctane-1,1-diamine?
The canonical SMILES for 1-N'-benzyl-1-N-ethyloctane-1,1-diamine is CCCCCCCC(NCC)NCc1ccccc1.
What is the InChIKey of 1-N'-benzyl-1-N-ethyloctane-1,1-diamine?
The InChIKey is DEYVUZNKUYZFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2/c1-3-5-6-7-11-14-17(18-4-2)19-15-16-12-9-8-10-13-16/h8-10,12-13,17-19H,3-7,11,14-15H2,1-2H3.
What are the key properties of 1-N'-benzyl-1-N-ethyloctane-1,1-diamine?
1-N'-benzyl-1-N-ethyloctane-1,1-diamine has a molecular weight of 262.44 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-benzyl-1-N-ethyloctane-1,1-diamine is sourced from PubChem (CID 170086019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).