3-chloro-4-propan-2-yloxy-N-(pyridin-4-ylmethyl)aniline

C15H17ClN2O — CID 43727132

IUPAC3-chloro-4-propan-2-yloxy-N-(pyridin-4-ylmethyl)aniline
SMILESCC(C)Oc1ccc(NCc2ccncc2)cc1Cl
InChIInChI=1S/C15H17ClN2O/c1-11(2)19-15-4-3-13(9-14(15)16)18-10-12-5-7-17-8-6-12/h3-9,11,18H,10H2,1-2H3
InChIKeyCAIAAINYHODFJX-UHFFFAOYSA-N
MW276.77 g/mol
LogP4.13
Rot. Bonds5

About 3-chloro-4-propan-2-yloxy-N-(pyridin-4-ylmethyl)aniline

3-chloro-4-propan-2-yloxy-N-(pyridin-4-ylmethyl)aniline (PubChem CID 43727132) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is 3-chloro-4-propan-2-yloxy-N-(pyridin-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-propan-2-yloxy-N-(pyridin-4-ylmethyl)aniline
PubChem CID43727132
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name3-chloro-4-propan-2-yloxy-N-(pyridin-4-ylmethyl)aniline
SMILESCC(C)Oc1ccc(NCc2ccncc2)cc1Cl
InChIInChI=1S/C15H17ClN2O/c1-11(2)19-15-4-3-13(9-14(15)16)18-10-12-5-7-17-8-6-12/h3-9,11,18H,10H2,1-2H3
InChIKeyCAIAAINYHODFJX-UHFFFAOYSA-N
XLogP4.13
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-(difluoromethoxy)-N-(pyridin-4-ylmethyl)aniline
CID 28622662
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline
CID 43727111
2-bromo-4-[(3-chloro-4-propan-2-yloxyanilino)methyl]phenol
CID 60981482
N-[(3-bromo-4-fluorophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline
CID 43727167
3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-propan-2-yloxyaniline
CID 43727082
3-chloro-N-[(2-ethylphenyl)methyl]-4-propan-2-yloxyaniline
CID 63445695
3-chloro-4-propan-2-yloxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 61170045
3-chloro-N-(3-methoxy-2-methylpropyl)-4-propan-2-yloxyaniline
CID 116501045
N-[(2-aminophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline
CID 66417261
3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-4-propan-2-yloxyaniline
CID 79420590
6-[(3-chloro-4-propan-2-yloxyanilino)methyl]pyridin-3-ol
CID 79781863
3-chloro-N-(2-phenylethyl)-4-propan-2-yloxyaniline
CID 43727125

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-propan-2-yloxy-N-(pyridin-4-ylmethyl)aniline?
The IUPAC name of 3-chloro-4-propan-2-yloxy-N-(pyridin-4-ylmethyl)aniline (CID 43727132) is 3-chloro-4-propan-2-yloxy-N-(pyridin-4-ylmethyl)aniline.
What is the SMILES notation for 3-chloro-4-propan-2-yloxy-N-(pyridin-4-ylmethyl)aniline?
The canonical SMILES for 3-chloro-4-propan-2-yloxy-N-(pyridin-4-ylmethyl)aniline is CC(C)Oc1ccc(NCc2ccncc2)cc1Cl.
What is the InChIKey of 3-chloro-4-propan-2-yloxy-N-(pyridin-4-ylmethyl)aniline?
The InChIKey is CAIAAINYHODFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O/c1-11(2)19-15-4-3-13(9-14(15)16)18-10-12-5-7-17-8-6-12/h3-9,11,18H,10H2,1-2H3.
What are the key properties of 3-chloro-4-propan-2-yloxy-N-(pyridin-4-ylmethyl)aniline?
3-chloro-4-propan-2-yloxy-N-(pyridin-4-ylmethyl)aniline has a molecular weight of 276.77 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-propan-2-yloxy-N-(pyridin-4-ylmethyl)aniline is sourced from PubChem (CID 43727132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).