(2S)-1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

C19H34N2O3 — CID 25382567

IUPAC(2S)-1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
SMILESCCCCNCc1ccc(OC[C@@H](O)CN(C)C(C)C)c(OC)c1
InChIInChI=1S/C19H34N2O3/c1-6-7-10-20-12-16-8-9-18(19(11-16)23-5)24-14-17(22)13-21(4)15(2)3/h8-9,11,15,17,20,22H,6-7,10,12-14H2,1-5H3/t17-/m0/s1
InChIKeyZYSXTOLCVMNHMV-KRWDZBQOSA-N
MW338.49 g/mol
LogP2.66
Rot. Bonds12

About (2S)-1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

(2S)-1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (PubChem CID 25382567) has the molecular formula C19H34N2O3 and a molecular weight of 338.49 g/mol. Its IUPAC name is (2S)-1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
PubChem CID25382567
Molecular FormulaC19H34N2O3
Molecular Weight338.49 g/mol
Exact Mass338.26
IUPAC Name(2S)-1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
SMILESCCCCNCc1ccc(OC[C@@H](O)CN(C)C(C)C)c(OC)c1
InChIInChI=1S/C19H34N2O3/c1-6-7-10-20-12-16-8-9-18(19(11-16)23-5)24-14-17(22)13-21(4)15(2)3/h8-9,11,15,17,20,22H,6-7,10,12-14H2,1-5H3/t17-/m0/s1
InChIKeyZYSXTOLCVMNHMV-KRWDZBQOSA-N
XLogP2.66
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[2-methoxy-4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 42527413
1-[4-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45230970
1-[2-methoxy-4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45226604
(2S)-1-[2-methoxy-5-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 42513918
1-(diethylamino)-3-[2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]propan-2-ol
CID 45238338
N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]octan-1-amine
CID 54807740
(2R)-1-[5-[[(2-chlorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 42474053
1-[2-methoxy-4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45244114
1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 45208013
1-[2-methoxy-5-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45198212
1-[4-[[3-(dimethylamino)propyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45234175
1-[4-[(1H-indol-4-ylmethylamino)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45201825

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The IUPAC name of (2S)-1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (CID 25382567) is (2S)-1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The canonical SMILES for (2S)-1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is CCCCNCc1ccc(OC[C@@H](O)CN(C)C(C)C)c(OC)c1.
What is the InChIKey of (2S)-1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The InChIKey is ZYSXTOLCVMNHMV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H34N2O3/c1-6-7-10-20-12-16-8-9-18(19(11-16)23-5)24-14-17(22)13-21(4)15(2)3/h8-9,11,15,17,20,22H,6-7,10,12-14H2,1-5H3/t17-/m0/s1.
What are the key properties of (2S)-1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
(2S)-1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol has a molecular weight of 338.49 g/mol, XLogP of 2.66, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is sourced from PubChem (CID 25382567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).