N-tert-butyl-N'-ethyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine

C17H31N3 — CID 62430607

IUPACN-tert-butyl-N'-ethyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine
SMILESCCN(CCCCCNC(C)(C)C)Cc1ccncc1
InChIInChI=1S/C17H31N3/c1-5-20(15-16-9-12-18-13-10-16)14-8-6-7-11-19-17(2,3)4/h9-10,12-13,19H,5-8,11,14-15H2,1-4H3
InChIKeyQJXZVLJWXYTUJJ-UHFFFAOYSA-N
MW277.46 g/mol
LogP3.46
Rot. Bonds9

About N-tert-butyl-N'-ethyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine

N-tert-butyl-N'-ethyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine (PubChem CID 62430607) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is N-tert-butyl-N'-ethyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine.

Molecular Properties

Compound NameN-tert-butyl-N'-ethyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine
PubChem CID62430607
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC NameN-tert-butyl-N'-ethyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine
SMILESCCN(CCCCCNC(C)(C)C)Cc1ccncc1
InChIInChI=1S/C17H31N3/c1-5-20(15-16-9-12-18-13-10-16)14-8-6-7-11-19-17(2,3)4/h9-10,12-13,19H,5-8,11,14-15H2,1-4H3
InChIKeyQJXZVLJWXYTUJJ-UHFFFAOYSA-N
XLogP3.46
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-benzyl-N-tert-butyl-N'-ethylbutane-1,4-diamine
CID 55074482
N'-ethyl-N-propyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine
CID 62430423
N-tert-butyl-N'-methyl-N'-(pyridin-4-ylmethyl)propane-1,3-diamine
CID 60850476
N-ethyl-3-iodo-N-(pyridin-4-ylmethyl)propan-1-amine
CID 142257786
1-N-ethyl-3-methyl-1-N-(pyridin-4-ylmethyl)butane-1,3-diamine
CID 64677497
N-tert-butyl-N'-ethyl-N'-(furan-2-ylmethyl)pentane-1,5-diamine
CID 55072248
N-butyl-N'-ethyl-N'-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 62553729
benzyl N-[6-[ethyl(pyridin-4-ylmethyl)amino]hexyl]carbamate
CID 23625663
N-tert-butyl-N'-ethyl-N'-propylbutane-1,4-diamine
CID 62422518
1-N-ethyl-4,4-dimethyl-3-N-propyl-1-N-(pyridin-4-ylmethyl)pentane-1,3-diamine
CID 62623357
6-[ethyl(pyridin-4-ylmethyl)amino]hexan-3-one
CID 106801340
N-ethyl-4-piperidin-1-yl-N-(pyridin-4-ylmethyl)butan-1-amine
CID 54295861

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N'-ethyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine?
The IUPAC name of N-tert-butyl-N'-ethyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine (CID 62430607) is N-tert-butyl-N'-ethyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine.
What is the SMILES notation for N-tert-butyl-N'-ethyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine?
The canonical SMILES for N-tert-butyl-N'-ethyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine is CCN(CCCCCNC(C)(C)C)Cc1ccncc1.
What is the InChIKey of N-tert-butyl-N'-ethyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine?
The InChIKey is QJXZVLJWXYTUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3/c1-5-20(15-16-9-12-18-13-10-16)14-8-6-7-11-19-17(2,3)4/h9-10,12-13,19H,5-8,11,14-15H2,1-4H3.
What are the key properties of N-tert-butyl-N'-ethyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine?
N-tert-butyl-N'-ethyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine has a molecular weight of 277.46 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N'-ethyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine is sourced from PubChem (CID 62430607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).