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

C18H30N2O — CID 116635458

IUPAC[1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol
SMILESCc1cc(N2CCCCCC2CO)ccc1CNC(C)C
InChIInChI=1S/C18H30N2O/c1-14(2)19-12-16-8-9-17(11-15(16)3)20-10-6-4-5-7-18(20)13-21/h8-9,11,14,18-19,21H,4-7,10,12-13H2,1-3H3
InChIKeySQHLTOBNYYYLSM-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.23
Rot. Bonds5

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

[1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol (PubChem CID 116635458) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is [1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol
PubChem CID116635458
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name[1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol
SMILESCc1cc(N2CCCCCC2CO)ccc1CNC(C)C
InChIInChI=1S/C18H30N2O/c1-14(2)19-12-16-8-9-17(11-15(16)3)20-10-6-4-5-7-18(20)13-21/h8-9,11,14,18-19,21H,4-7,10,12-13H2,1-3H3
InChIKeySQHLTOBNYYYLSM-UHFFFAOYSA-N
XLogP3.23
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.23
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]piperidin-2-yl]methanol
CID 62134031
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-[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-[3-methyl-4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]methanol
CID 67085949
N-[[4-(2-ethylazepan-1-yl)-2-methylphenyl]methyl]cyclopropanamine
CID 104690769
[1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]pyrrolidin-2-yl]methanol
CID 114848744
[4-(2-ethylazepan-1-yl)-2-methylphenyl]methanamine
CID 104688921
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

Frequently Asked Questions

What is the IUPAC name of [1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol?
The IUPAC name of [1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol (CID 116635458) is [1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol is Cc1cc(N2CCCCCC2CO)ccc1CNC(C)C.
What is the InChIKey of [1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol?
The InChIKey is SQHLTOBNYYYLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-14(2)19-12-16-8-9-17(11-15(16)3)20-10-6-4-5-7-18(20)13-21/h8-9,11,14,18-19,21H,4-7,10,12-13H2,1-3H3.
What are the key properties of [1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol?
[1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol has a molecular weight of 290.45 g/mol, XLogP of 3.23, 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]azepan-2-yl]methanol is sourced from PubChem (CID 116635458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).