1-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol

C18H24N2O2 — CID 141047767

IUPAC1-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol
SMILESCOc1cccc(CNC(N)C(O)CCc2ccccc2)c1
InChIInChI=1S/C18H24N2O2/c1-22-16-9-5-8-15(12-16)13-20-18(19)17(21)11-10-14-6-3-2-4-7-14/h2-9,12,17-18,20-21H,10-11,13,19H2,1H3
InChIKeyFYVKUJQQFSRYLB-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.06
Rot. Bonds8

About 1-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol

1-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol (PubChem CID 141047767) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol.

Molecular Properties

Compound Name1-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol
PubChem CID141047767
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name1-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol
SMILESCOc1cccc(CNC(N)C(O)CCc2ccccc2)c1
InChIInChI=1S/C18H24N2O2/c1-22-16-9-5-8-15(12-16)13-20-18(19)17(21)11-10-14-6-3-2-4-7-14/h2-9,12,17-18,20-21H,10-11,13,19H2,1H3
InChIKeyFYVKUJQQFSRYLB-UHFFFAOYSA-N
XLogP2.06
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol;dihydrochloride
CID 172690704
(1S,2R)-3-amino-1-[(3-methoxyphenyl)methylamino]-1-phenylpropan-2-ol
CID 24897263
1-(3-methoxyphenyl)-4-phenylbutan-2-ol
CID 55136240
4-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol
CID 66611858
3-[(3-methoxyphenyl)methylamino]butan-1-ol
CID 78998469
3-[(3-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 113357124
N-[(3-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 52916342
2-[(3-methoxyphenyl)methylamino]propan-1-ol
CID 43499761
1,1-diethoxy-4-(3-methoxyphenyl)butan-2-ol
CID 101485664
(3S)-1-N-[(3-methoxyphenyl)methyl]-4-phenylbutane-1,3-diamine
CID 69321534
(2S)-2-[(3-methoxyphenyl)methylamino]-3-[methyl(2-phenylethyl)amino]propan-1-ol
CID 101347928
methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690958

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol?
The IUPAC name of 1-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol (CID 141047767) is 1-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol.
What is the SMILES notation for 1-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol?
The canonical SMILES for 1-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol is COc1cccc(CNC(N)C(O)CCc2ccccc2)c1.
What is the InChIKey of 1-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol?
The InChIKey is FYVKUJQQFSRYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-22-16-9-5-8-15(12-16)13-20-18(19)17(21)11-10-14-6-3-2-4-7-14/h2-9,12,17-18,20-21H,10-11,13,19H2,1H3.
What are the key properties of 1-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol?
1-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol has a molecular weight of 300.40 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol is sourced from PubChem (CID 141047767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).