1-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol

C16H26ClNO3 — CID 63988425

IUPAC1-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)NCc1ccc(OCC(O)COC(C)C)c(Cl)c1
InChIInChI=1S/C16H26ClNO3/c1-11(2)18-8-13-5-6-16(15(17)7-13)21-10-14(19)9-20-12(3)4/h5-7,11-12,14,18-19H,8-10H2,1-4H3
InChIKeyPXQDNANUPMSDKY-UHFFFAOYSA-N
MW315.84 g/mol
LogP3.00
Rot. Bonds9

About 1-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol

1-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol (PubChem CID 63988425) has the molecular formula C16H26ClNO3 and a molecular weight of 315.84 g/mol. Its IUPAC name is 1-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol
PubChem CID63988425
Molecular FormulaC16H26ClNO3
Molecular Weight315.84 g/mol
Exact Mass315.16
IUPAC Name1-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)NCc1ccc(OCC(O)COC(C)C)c(Cl)c1
InChIInChI=1S/C16H26ClNO3/c1-11(2)18-8-13-5-6-16(15(17)7-13)21-10-14(19)9-20-12(3)4/h5-7,11-12,14,18-19H,8-10H2,1-4H3
InChIKeyPXQDNANUPMSDKY-UHFFFAOYSA-N
XLogP3.00
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.84
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chloro-4-fluorophenoxy)-3-propan-2-yloxypropan-2-ol
CID 71943765
(2R)-1-(2-chloro-4-fluorophenoxy)-3-propan-2-yloxypropan-2-ol
CID 97085392
1-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol
CID 63988007
1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol
CID 63989254
6-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
CID 107702513
N-[(3-chloro-4-pentoxyphenyl)methyl]propan-2-amine
CID 63498871
N-[(3-chloro-4-heptoxyphenyl)methyl]propan-2-amine
CID 63500122
3-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]propane-1,2-diol
CID 82849672
N-[[3-chloro-4-(cyclobutylmethoxy)phenyl]methyl]propan-2-amine
CID 65459381
3-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid
CID 79628830
1-(2,4-dichlorophenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 2919059
1-(4-amino-2-chlorophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 154089676

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol (CID 63988425) is 1-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol is CC(C)NCc1ccc(OCC(O)COC(C)C)c(Cl)c1.
What is the InChIKey of 1-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol?
The InChIKey is PXQDNANUPMSDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO3/c1-11(2)18-8-13-5-6-16(15(17)7-13)21-10-14(19)9-20-12(3)4/h5-7,11-12,14,18-19H,8-10H2,1-4H3.
What are the key properties of 1-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol?
1-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol has a molecular weight of 315.84 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 63988425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).