1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol

C18H29NO2 — CID 46007223

IUPAC1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(Cc1cccc(C)c1)C(C)CC
InChIInChI=1S/C18H29NO2/c1-5-10-21-14-18(20)13-19(16(4)6-2)12-17-9-7-8-15(3)11-17/h5,7-9,11,16,18,20H,1,6,10,12-14H2,2-4H3
InChIKeyIFWOUGAPZXKLJB-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.16
Rot. Bonds10

About 1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol

1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol (PubChem CID 46007223) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
PubChem CID46007223
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(Cc1cccc(C)c1)C(C)CC
InChIInChI=1S/C18H29NO2/c1-5-10-21-14-18(20)13-19(16(4)6-2)12-17-9-7-8-15(3)11-17/h5,7-9,11,16,18,20H,1,6,10,12-14H2,2-4H3
InChIKeyIFWOUGAPZXKLJB-UHFFFAOYSA-N
XLogP3.16
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[Benzyl(2-hydroxyethyl)amino]-3-[(2-ethylhexyl)oxy]propan-2-ol
CID 70331967
1-(Dibenzylamino)-3-[(2-ethylhexyl)oxy]propan-2-ol
CID 155765665
3-(Methyl(phenylmethyl)amino)-1,2-propanediol
CID 108434
benzylamine, N,N-bis(2-hydroxyethyl)-3-methyl-
CID 58928929
(R)-4-benzyl-1,4-oxazepan-6-ol
CID 24865142
(4-Benzyl-6,6-dimethylmorpholin-2-YL)methanol
CID 71742813
(R)-(4-benzylmorpholin-2-yl)methanol
CID 736506
(6R)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-oxazepan-6-ol
CID 75536955
N-Benzyl-N-(2-hydroxy-3-methacryloyloxypropyl)glycine
CID 127771
N-Benzyl-N-bis(PEG1-OH)
CID 3265299
1-(4-Benzylpiperazin-1-yl)-3-isopropoxypropan-2-ol dihydrochloride
CID 2938408
Cambridge id 5423496
CID 4662474

Frequently Asked Questions

What is the IUPAC name of 1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of 1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol (CID 46007223) is 1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for 1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for 1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol is C=CCOCC(O)CN(Cc1cccc(C)c1)C(C)CC.
What is the InChIKey of 1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is IFWOUGAPZXKLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-5-10-21-14-18(20)13-19(16(4)6-2)12-17-9-7-8-15(3)11-17/h5,7-9,11,16,18,20H,1,6,10,12-14H2,2-4H3.
What are the key properties of 1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol?
1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 291.44 g/mol, XLogP of 3.16, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 46007223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).