[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanamine

C21H29ClN4O — CID 70929204

IUPAC[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanamine
SMILESCc1cc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc(C)c1CN
InChIInChI=1S/C21H29ClN4O/c1-15-10-19(11-16(2)20(15)12-23)27-9-3-4-17-5-7-26(8-6-17)21-24-13-18(22)14-25-21/h10-11,13-14,17H,3-9,12,23H2,1-2H3
InChIKeySLKWBVMBNNJGQG-UHFFFAOYSA-N
MW388.94 g/mol
LogP4.28
Rot. Bonds7

About [4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanamine

[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanamine (PubChem CID 70929204) has the molecular formula C21H29ClN4O and a molecular weight of 388.94 g/mol. Its IUPAC name is [4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanamine.

Molecular Properties

Compound Name[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanamine
PubChem CID70929204
Molecular FormulaC21H29ClN4O
Molecular Weight388.94 g/mol
Exact Mass388.20
IUPAC Name[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanamine
SMILESCc1cc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc(C)c1CN
InChIInChI=1S/C21H29ClN4O/c1-15-10-19(11-16(2)20(15)12-23)27-9-3-4-17-5-7-26(8-6-17)21-24-13-18(22)14-25-21/h10-11,13-14,17H,3-9,12,23H2,1-2H3
InChIKeySLKWBVMBNNJGQG-UHFFFAOYSA-N
XLogP4.28
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-aminobutyl)-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 44608218
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol
CID 70929140
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanone
CID 67389130
N-[(2R)-4-aminobutan-2-yl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 44610434
[[(2S)-4-aminobutan-2-yl]amino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol
CID 70929224
N-[(2S)-3-amino-2-hydroxypropyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 66982967
N-[(2S)-2-aminopropyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 44608538
N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 44608063
[2-(azetidin-3-yl)ethylamino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol
CID 70929230
4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethyl-N-pyrrolidin-3-ylbenzamide
CID 66982844
4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide
CID 44608061
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]acetic acid
CID 58415192

Frequently Asked Questions

What is the IUPAC name of [4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanamine?
The IUPAC name of [4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanamine (CID 70929204) is [4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanamine.
What is the SMILES notation for [4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanamine?
The canonical SMILES for [4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanamine is Cc1cc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc(C)c1CN.
What is the InChIKey of [4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanamine?
The InChIKey is SLKWBVMBNNJGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O/c1-15-10-19(11-16(2)20(15)12-23)27-9-3-4-17-5-7-26(8-6-17)21-24-13-18(22)14-25-21/h10-11,13-14,17H,3-9,12,23H2,1-2H3.
What are the key properties of [4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanamine?
[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanamine has a molecular weight of 388.94 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanamine is sourced from PubChem (CID 70929204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).