4-N-[(4-methyl-3-pyridinyl)methyl]-2-propoxybenzene-1,4-diamine

C16H21N3O — CID 114954604

IUPAC4-N-[(4-methyl-3-pyridinyl)methyl]-2-propoxybenzene-1,4-diamine
SMILESCCCOc1cc(NCc2cnccc2C)ccc1N
InChIInChI=1S/C16H21N3O/c1-3-8-20-16-9-14(4-5-15(16)17)19-11-13-10-18-7-6-12(13)2/h4-7,9-10,19H,3,8,11,17H2,1-2H3
InChIKeyDBNBFNLAOVXSMQ-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.37
Rot. Bonds6

About 4-N-[(4-methyl-3-pyridinyl)methyl]-2-propoxybenzene-1,4-diamine

4-N-[(4-methyl-3-pyridinyl)methyl]-2-propoxybenzene-1,4-diamine (PubChem CID 114954604) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-N-[(4-methyl-3-pyridinyl)methyl]-2-propoxybenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(4-methyl-3-pyridinyl)methyl]-2-propoxybenzene-1,4-diamine
PubChem CID114954604
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name4-N-[(4-methyl-3-pyridinyl)methyl]-2-propoxybenzene-1,4-diamine
SMILESCCCOc1cc(NCc2cnccc2C)ccc1N
InChIInChI=1S/C16H21N3O/c1-3-8-20-16-9-14(4-5-15(16)17)19-11-13-10-18-7-6-12(13)2/h4-7,9-10,19H,3,8,11,17H2,1-2H3
InChIKeyDBNBFNLAOVXSMQ-UHFFFAOYSA-N
XLogP3.37
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-[(3-methyl-2-pyridinyl)methyl]-2-propoxybenzene-1,4-diamine
CID 63675740
4-ethyl-3-methyl-N-[(4-methyl-3-pyridinyl)methyl]aniline
CID 114078614
4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propoxybenzene-1,4-diamine
CID 63677781
2-amino-4-[(4-methyl-3-pyridinyl)methylamino]benzenesulfonamide
CID 114954565
4-N-[(4-chlorophenyl)methyl]-2-propoxybenzene-1,4-diamine
CID 63671606
2-methyl-4-N-[(3-methyl-4-pyridinyl)methyl]benzene-1,4-diamine
CID 114698439
2-propoxy-4-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,4-diamine
CID 55232166
N-[(4-methyl-3-pyridinyl)methyl]pyridin-4-amine
CID 114956500
2-ethoxy-4-N-(pyridin-3-ylmethyl)benzene-1,4-diamine
CID 55232938
6-ethoxy-2-N-[(4-methyl-3-pyridinyl)methyl]pyridine-2,5-diamine
CID 114954533
2-ethoxy-4-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,4-diamine
CID 63675675
4-N-(3-methylpentan-3-yl)-2-propoxybenzene-1,4-diamine
CID 114174133

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-methyl-3-pyridinyl)methyl]-2-propoxybenzene-1,4-diamine?
The IUPAC name of 4-N-[(4-methyl-3-pyridinyl)methyl]-2-propoxybenzene-1,4-diamine (CID 114954604) is 4-N-[(4-methyl-3-pyridinyl)methyl]-2-propoxybenzene-1,4-diamine.
What is the SMILES notation for 4-N-[(4-methyl-3-pyridinyl)methyl]-2-propoxybenzene-1,4-diamine?
The canonical SMILES for 4-N-[(4-methyl-3-pyridinyl)methyl]-2-propoxybenzene-1,4-diamine is CCCOc1cc(NCc2cnccc2C)ccc1N.
What is the InChIKey of 4-N-[(4-methyl-3-pyridinyl)methyl]-2-propoxybenzene-1,4-diamine?
The InChIKey is DBNBFNLAOVXSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-3-8-20-16-9-14(4-5-15(16)17)19-11-13-10-18-7-6-12(13)2/h4-7,9-10,19H,3,8,11,17H2,1-2H3.
What are the key properties of 4-N-[(4-methyl-3-pyridinyl)methyl]-2-propoxybenzene-1,4-diamine?
4-N-[(4-methyl-3-pyridinyl)methyl]-2-propoxybenzene-1,4-diamine has a molecular weight of 271.36 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-methyl-3-pyridinyl)methyl]-2-propoxybenzene-1,4-diamine is sourced from PubChem (CID 114954604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).