[1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidin-2-yl]methanol

C17H28N2O — CID 62134031

IUPAC[1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidin-2-yl]methanol
SMILESCc1cc(N2CCCCC2CO)ccc1CNC(C)C
InChIInChI=1S/C17H28N2O/c1-13(2)18-11-15-7-8-16(10-14(15)3)19-9-5-4-6-17(19)12-20/h7-8,10,13,17-18,20H,4-6,9,11-12H2,1-3H3
InChIKeyVXQUUNGLHCEABC-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.84
Rot. Bonds5

About [1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidin-2-yl]methanol

[1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidin-2-yl]methanol (PubChem CID 62134031) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is [1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidin-2-yl]methanol
PubChem CID62134031
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name[1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidin-2-yl]methanol
SMILESCc1cc(N2CCCCC2CO)ccc1CNC(C)C
InChIInChI=1S/C17H28N2O/c1-13(2)18-11-15-7-8-16(10-14(15)3)19-9-5-4-6-17(19)12-20/h7-8,10,13,17-18,20H,4-6,9,11-12H2,1-3H3
InChIKeyVXQUUNGLHCEABC-UHFFFAOYSA-N
XLogP2.84
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol
CID 116635458
N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylphenyl]methyl]propan-2-amine
CID 65319981
[1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidin-2-yl]methanol
CID 114848729
[1-[3-methyl-4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]methanol
CID 67085949
[1-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol
CID 116635482
[1-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol
CID 114853905
[1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]pyrrolidin-2-yl]methanol
CID 114848744
N-[[4-(2-ethylazepan-1-yl)-2-methylphenyl]methyl]cyclopropanamine
CID 104690769
N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylphenyl]methyl]propan-2-amine
CID 62128617
[4-(2-ethylpyrrolidin-1-yl)-2-methylphenyl]methanol
CID 62134365
N-[[4-(4-ethylpiperidin-1-yl)-2-methylphenyl]methyl]propan-2-amine
CID 62134046
[1-[4-[1-(ethylamino)ethyl]phenyl]piperidin-2-yl]methanol
CID 61407251

Frequently Asked Questions

What is the IUPAC name of [1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidin-2-yl]methanol?
The IUPAC name of [1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidin-2-yl]methanol (CID 62134031) is [1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidin-2-yl]methanol.
What is the SMILES notation for [1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidin-2-yl]methanol?
The canonical SMILES for [1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidin-2-yl]methanol is Cc1cc(N2CCCCC2CO)ccc1CNC(C)C.
What is the InChIKey of [1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidin-2-yl]methanol?
The InChIKey is VXQUUNGLHCEABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-13(2)18-11-15-7-8-16(10-14(15)3)19-9-5-4-6-17(19)12-20/h7-8,10,13,17-18,20H,4-6,9,11-12H2,1-3H3.
What are the key properties of [1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidin-2-yl]methanol?
[1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidin-2-yl]methanol has a molecular weight of 276.42 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidin-2-yl]methanol is sourced from PubChem (CID 62134031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).