4-[[(5-methyl-3-pyridinyl)methyl-propan-2-ylamino]methyl]aniline

C17H23N3 — CID 102881504

IUPAC4-[[(5-methyl-3-pyridinyl)methyl-propan-2-ylamino]methyl]aniline
SMILESCc1cncc(CN(Cc2ccc(N)cc2)C(C)C)c1
InChIInChI=1S/C17H23N3/c1-13(2)20(11-15-4-6-17(18)7-5-15)12-16-8-14(3)9-19-10-16/h4-10,13H,11-12,18H2,1-3H3
InChIKeyDBSHTAJTXSJCAW-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.38
Rot. Bonds5

About 4-[[(5-methyl-3-pyridinyl)methyl-propan-2-ylamino]methyl]aniline

4-[[(5-methyl-3-pyridinyl)methyl-propan-2-ylamino]methyl]aniline (PubChem CID 102881504) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 4-[[(5-methyl-3-pyridinyl)methyl-propan-2-ylamino]methyl]aniline.

Molecular Properties

Compound Name4-[[(5-methyl-3-pyridinyl)methyl-propan-2-ylamino]methyl]aniline
PubChem CID102881504
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name4-[[(5-methyl-3-pyridinyl)methyl-propan-2-ylamino]methyl]aniline
SMILESCc1cncc(CN(Cc2ccc(N)cc2)C(C)C)c1
InChIInChI=1S/C17H23N3/c1-13(2)20(11-15-4-6-17(18)7-5-15)12-16-8-14(3)9-19-10-16/h4-10,13H,11-12,18H2,1-3H3
InChIKeyDBSHTAJTXSJCAW-UHFFFAOYSA-N
XLogP3.38
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[[(5-methyl-3-pyridinyl)methyl-propan-2-ylamino]methyl]aniline
CID 102881505
4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 59540436
3-chloro-N-[(5-methyl-3-pyridinyl)methyl]-N-propan-2-ylpropan-1-amine
CID 102878809
4-(aminomethyl)-N-[(5-methyl-3-pyridinyl)methyl]-N-propan-2-ylaniline
CID 102880574
3-[(5-methyl-3-pyridinyl)methyl-propan-2-ylamino]propanimidamide
CID 102881400
methyl 2-[(5-methyl-3-pyridinyl)methyl-propan-2-ylamino]acetate
CID 102794690
4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]pyridine-2-carbonitrile
CID 63880581
4-[[2,2-difluoroethyl(propan-2-yl)amino]methyl]aniline
CID 60921385
4-[[methyl-[(5-methyl-3-pyridinyl)methyl]amino]methyl]benzoic acid
CID 102877423
4-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 43460126
3-N-ethyl-3-N-[(5-methyl-3-pyridinyl)methyl]benzene-1,3-diamine
CID 102881529
N-[(4-aminophenyl)methyl]-5,6-dimethyl-N-propan-2-ylpyrazin-2-amine
CID 114476642

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-methyl-3-pyridinyl)methyl-propan-2-ylamino]methyl]aniline?
The IUPAC name of 4-[[(5-methyl-3-pyridinyl)methyl-propan-2-ylamino]methyl]aniline (CID 102881504) is 4-[[(5-methyl-3-pyridinyl)methyl-propan-2-ylamino]methyl]aniline.
What is the SMILES notation for 4-[[(5-methyl-3-pyridinyl)methyl-propan-2-ylamino]methyl]aniline?
The canonical SMILES for 4-[[(5-methyl-3-pyridinyl)methyl-propan-2-ylamino]methyl]aniline is Cc1cncc(CN(Cc2ccc(N)cc2)C(C)C)c1.
What is the InChIKey of 4-[[(5-methyl-3-pyridinyl)methyl-propan-2-ylamino]methyl]aniline?
The InChIKey is DBSHTAJTXSJCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-13(2)20(11-15-4-6-17(18)7-5-15)12-16-8-14(3)9-19-10-16/h4-10,13H,11-12,18H2,1-3H3.
What are the key properties of 4-[[(5-methyl-3-pyridinyl)methyl-propan-2-ylamino]methyl]aniline?
4-[[(5-methyl-3-pyridinyl)methyl-propan-2-ylamino]methyl]aniline has a molecular weight of 269.39 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-methyl-3-pyridinyl)methyl-propan-2-ylamino]methyl]aniline is sourced from PubChem (CID 102881504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).