N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1S)-1-pyridin-2-ylethyl]butane-1,4-diamine

C18H26N4 — CID 53321478

IUPACN'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1S)-1-pyridin-2-ylethyl]butane-1,4-diamine
SMILESCc1cccnc1CN(CCCCN)[C@@H](C)c1ccccn1
InChIInChI=1S/C18H26N4/c1-15-8-7-12-21-18(15)14-22(13-6-4-10-19)16(2)17-9-3-5-11-20-17/h3,5,7-9,11-12,16H,4,6,10,13-14,19H2,1-2H3/t16-/m0/s1
InChIKeyRBHWCOADLGGSPS-INIZCTEOSA-N
MW298.43 g/mol
LogP3.09
Rot. Bonds8

About N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1S)-1-pyridin-2-ylethyl]butane-1,4-diamine

N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1S)-1-pyridin-2-ylethyl]butane-1,4-diamine (PubChem CID 53321478) has the molecular formula C18H26N4 and a molecular weight of 298.43 g/mol. Its IUPAC name is N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1S)-1-pyridin-2-ylethyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1S)-1-pyridin-2-ylethyl]butane-1,4-diamine
PubChem CID53321478
Molecular FormulaC18H26N4
Molecular Weight298.43 g/mol
Exact Mass298.22
IUPAC NameN'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1S)-1-pyridin-2-ylethyl]butane-1,4-diamine
SMILESCc1cccnc1CN(CCCCN)[C@@H](C)c1ccccn1
InChIInChI=1S/C18H26N4/c1-15-8-7-12-21-18(15)14-22(13-6-4-10-19)16(2)17-9-3-5-11-20-17/h3,5,7-9,11-12,16H,4,6,10,13-14,19H2,1-2H3/t16-/m0/s1
InChIKeyRBHWCOADLGGSPS-INIZCTEOSA-N
XLogP3.09
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1S)-1-pyridin-2-ylethyl]butane-1,4-diamine?
The IUPAC name of N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1S)-1-pyridin-2-ylethyl]butane-1,4-diamine (CID 53321478) is N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1S)-1-pyridin-2-ylethyl]butane-1,4-diamine.
What is the SMILES notation for N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1S)-1-pyridin-2-ylethyl]butane-1,4-diamine?
The canonical SMILES for N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1S)-1-pyridin-2-ylethyl]butane-1,4-diamine is Cc1cccnc1CN(CCCCN)[C@@H](C)c1ccccn1.
What is the InChIKey of N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1S)-1-pyridin-2-ylethyl]butane-1,4-diamine?
The InChIKey is RBHWCOADLGGSPS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26N4/c1-15-8-7-12-21-18(15)14-22(13-6-4-10-19)16(2)17-9-3-5-11-20-17/h3,5,7-9,11-12,16H,4,6,10,13-14,19H2,1-2H3/t16-/m0/s1.
What are the key properties of N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1S)-1-pyridin-2-ylethyl]butane-1,4-diamine?
N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1S)-1-pyridin-2-ylethyl]butane-1,4-diamine has a molecular weight of 298.43 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1S)-1-pyridin-2-ylethyl]butane-1,4-diamine is sourced from PubChem (CID 53321478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).