(3S)-3-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]amino]-4-methylpentan-2-ol

C18H31N3O2 — CID 90166108

IUPAC(3S)-3-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]amino]-4-methylpentan-2-ol
SMILESCOc1cc(N)ccc1N1CCC(N[C@@H](C(C)C)C(C)O)CC1
InChIInChI=1S/C18H31N3O2/c1-12(2)18(13(3)22)20-15-7-9-21(10-8-15)16-6-5-14(19)11-17(16)23-4/h5-6,11-13,15,18,20,22H,7-10,19H2,1-4H3/t13?,18-/m0/s1
InChIKeyCFRZKSYAXNSLPZ-UWBLVGDVSA-N
MW321.47 g/mol
LogP2.24
Rot. Bonds6

About (3S)-3-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]amino]-4-methylpentan-2-ol

(3S)-3-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]amino]-4-methylpentan-2-ol (PubChem CID 90166108) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is (3S)-3-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]amino]-4-methylpentan-2-ol.

Molecular Properties

Compound Name(3S)-3-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]amino]-4-methylpentan-2-ol
PubChem CID90166108
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name(3S)-3-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]amino]-4-methylpentan-2-ol
SMILESCOc1cc(N)ccc1N1CCC(N[C@@H](C(C)C)C(C)O)CC1
InChIInChI=1S/C18H31N3O2/c1-12(2)18(13(3)22)20-15-7-9-21(10-8-15)16-6-5-14(19)11-17(16)23-4/h5-6,11-13,15,18,20,22H,7-10,19H2,1-4H3/t13?,18-/m0/s1
InChIKeyCFRZKSYAXNSLPZ-UWBLVGDVSA-N
XLogP2.24
TPSA70.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(4-amino-2-methoxyphenyl)pyrrolidin-3-ol
CID 67215346
(3R,4S)-1-(4-amino-2-methoxyphenyl)pyrrolidine-3,4-diol
CID 58387717
[(3R)-1-(4-amino-2-methoxyphenyl)pyrrolidin-3-yl] 3-methylbutanoate
CID 163747615
tert-butyl N-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-N-methylcarbamate
CID 142621549
3-[[1-(2-methoxy-4-nitrophenyl)piperidin-4-yl]amino]-2,4-dimethylpentan-2-ol
CID 129181102
1-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone
CID 82533865
(E)-4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 82533862
4-(3,5-dimethylpiperidin-1-yl)-3-methoxyaniline
CID 91679308
tert-butyl 4-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 162754299
4-[4-(4-fluorophenyl)piperazin-1-yl]-3-methoxyaniline
CID 91684405
4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 96693290
(5-amino-2-pyrrolidin-1-ylphenyl) acetate
CID 165348807

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]amino]-4-methylpentan-2-ol?
The IUPAC name of (3S)-3-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]amino]-4-methylpentan-2-ol (CID 90166108) is (3S)-3-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]amino]-4-methylpentan-2-ol.
What is the SMILES notation for (3S)-3-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]amino]-4-methylpentan-2-ol?
The canonical SMILES for (3S)-3-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]amino]-4-methylpentan-2-ol is COc1cc(N)ccc1N1CCC(N[C@@H](C(C)C)C(C)O)CC1.
What is the InChIKey of (3S)-3-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]amino]-4-methylpentan-2-ol?
The InChIKey is CFRZKSYAXNSLPZ-UWBLVGDVSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-12(2)18(13(3)22)20-15-7-9-21(10-8-15)16-6-5-14(19)11-17(16)23-4/h5-6,11-13,15,18,20,22H,7-10,19H2,1-4H3/t13?,18-/m0/s1.
What are the key properties of (3S)-3-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]amino]-4-methylpentan-2-ol?
(3S)-3-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]amino]-4-methylpentan-2-ol has a molecular weight of 321.47 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]amino]-4-methylpentan-2-ol is sourced from PubChem (CID 90166108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).