(2R)-1-[3-methoxypropyl-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol

C18H27NO3 — CID 93160389

IUPAC(2R)-1-[3-methoxypropyl-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@H](O)CN(CCCOC)Cc1ccc(C)cc1
InChIInChI=1S/C18H27NO3/c1-4-11-22-15-18(20)14-19(10-5-12-21-3)13-17-8-6-16(2)7-9-17/h1,6-9,18,20H,5,10-15H2,2-3H3/t18-/m1/s1
InChIKeyBJCZMOFJEUGIHG-GOSISDBHSA-N
MW305.42 g/mol
LogP1.84
Rot. Bonds11

About (2R)-1-[3-methoxypropyl-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol

(2R)-1-[3-methoxypropyl-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 93160389) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is (2R)-1-[3-methoxypropyl-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[3-methoxypropyl-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID93160389
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name(2R)-1-[3-methoxypropyl-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@H](O)CN(CCCOC)Cc1ccc(C)cc1
InChIInChI=1S/C18H27NO3/c1-4-11-22-15-18(20)14-19(10-5-12-21-3)13-17-8-6-16(2)7-9-17/h1,6-9,18,20H,5,10-15H2,2-3H3/t18-/m1/s1
InChIKeyBJCZMOFJEUGIHG-GOSISDBHSA-N
XLogP1.84
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-methoxyethyl-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 24713733
(2R)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93162883
(2S)-1-[benzyl(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93161426
(2R)-1-[3-methoxypropyl-[(2-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93162755
1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 24713954
(2R)-1-[benzyl(3-methoxypropyl)amino]-3-phenylmethoxypropan-2-ol
CID 93161480
(2R)-1-[[(2R)-butan-2-yl]-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 98628431
(2R)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 7216350
(2R)-1-[(2,4-dimethylphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol
CID 93163210
1-[(4-fluorophenyl)methyl-(3-methoxypropyl)amino]-3-phenylmethoxypropan-2-ol
CID 46006806
1-[(2-fluorophenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 24713875
(2S)-1-[propyl(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93162562

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-methoxypropyl-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of (2R)-1-[3-methoxypropyl-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol (CID 93160389) is (2R)-1-[3-methoxypropyl-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[3-methoxypropyl-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for (2R)-1-[3-methoxypropyl-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@H](O)CN(CCCOC)Cc1ccc(C)cc1.
What is the InChIKey of (2R)-1-[3-methoxypropyl-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is BJCZMOFJEUGIHG-GOSISDBHSA-N. The full InChI is InChI=1S/C18H27NO3/c1-4-11-22-15-18(20)14-19(10-5-12-21-3)13-17-8-6-16(2)7-9-17/h1,6-9,18,20H,5,10-15H2,2-3H3/t18-/m1/s1.
What are the key properties of (2R)-1-[3-methoxypropyl-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol?
(2R)-1-[3-methoxypropyl-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 305.42 g/mol, XLogP of 1.84, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-methoxypropyl-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 93160389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).