(1S,2R)-2,3-diamino-1-[3-(cycloheptylmethoxy)phenyl]propan-1-ol

C17H28N2O2 — CID 130347435

IUPAC(1S,2R)-2,3-diamino-1-[3-(cycloheptylmethoxy)phenyl]propan-1-ol
SMILESNC[C@@H](N)[C@@H](O)c1cccc(OCC2CCCCCC2)c1
InChIInChI=1S/C17H28N2O2/c18-11-16(19)17(20)14-8-5-9-15(10-14)21-12-13-6-3-1-2-4-7-13/h5,8-10,13,16-17,20H,1-4,6-7,11-12,18-19H2/t16-,17+/m1/s1
InChIKeyUDBRSOLLXYPTBZ-SJORKVTESA-N
MW292.42 g/mol
LogP2.36
Rot. Bonds6

About (1S,2R)-2,3-diamino-1-[3-(cycloheptylmethoxy)phenyl]propan-1-ol

(1S,2R)-2,3-diamino-1-[3-(cycloheptylmethoxy)phenyl]propan-1-ol (PubChem CID 130347435) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is (1S,2R)-2,3-diamino-1-[3-(cycloheptylmethoxy)phenyl]propan-1-ol.

Molecular Properties

Compound Name(1S,2R)-2,3-diamino-1-[3-(cycloheptylmethoxy)phenyl]propan-1-ol
PubChem CID130347435
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name(1S,2R)-2,3-diamino-1-[3-(cycloheptylmethoxy)phenyl]propan-1-ol
SMILESNC[C@@H](N)[C@@H](O)c1cccc(OCC2CCCCCC2)c1
InChIInChI=1S/C17H28N2O2/c18-11-16(19)17(20)14-8-5-9-15(10-14)21-12-13-6-3-1-2-4-7-13/h5,8-10,13,16-17,20H,1-4,6-7,11-12,18-19H2/t16-,17+/m1/s1
InChIKeyUDBRSOLLXYPTBZ-SJORKVTESA-N
XLogP2.36
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propane-1,2-diol
CID 58027593
1-[3-(cyclopentylmethoxy)phenyl]ethanamine
CID 61344449
(1R,2R)-2-(aminomethyl)-1-[3-(cyclohexylmethoxy)phenyl]pentan-1-ol
CID 174358586
(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;ethane
CID 143785909
1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
CID 58097643
(S)-[3-(cyclohexylmethoxy)phenyl]-[(2R)-oxiran-2-yl]methanol
CID 87354283
3-[3-(cyclooctylmethoxy)phenyl]-3-methoxypropan-1-amine
CID 170002396
(2R)-2-[3-(cyclopropylmethoxy)phenyl]propan-1-amine
CID 143948375
3-[3-(cyclohexylmethoxy)phenyl]hexan-1-amine
CID 143785986
2-[3-(cyclohexylmethoxy)phenoxy]propan-1-amine
CID 67316667
1-[3-(cyclohexylmethoxy)phenyl]-3-iminobutan-1-ol
CID 87693184
2-(cyclohexylmethoxy)-2-(3-methoxyphenyl)ethanamine
CID 62383844

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2,3-diamino-1-[3-(cycloheptylmethoxy)phenyl]propan-1-ol?
The IUPAC name of (1S,2R)-2,3-diamino-1-[3-(cycloheptylmethoxy)phenyl]propan-1-ol (CID 130347435) is (1S,2R)-2,3-diamino-1-[3-(cycloheptylmethoxy)phenyl]propan-1-ol.
What is the SMILES notation for (1S,2R)-2,3-diamino-1-[3-(cycloheptylmethoxy)phenyl]propan-1-ol?
The canonical SMILES for (1S,2R)-2,3-diamino-1-[3-(cycloheptylmethoxy)phenyl]propan-1-ol is NC[C@@H](N)[C@@H](O)c1cccc(OCC2CCCCCC2)c1.
What is the InChIKey of (1S,2R)-2,3-diamino-1-[3-(cycloheptylmethoxy)phenyl]propan-1-ol?
The InChIKey is UDBRSOLLXYPTBZ-SJORKVTESA-N. The full InChI is InChI=1S/C17H28N2O2/c18-11-16(19)17(20)14-8-5-9-15(10-14)21-12-13-6-3-1-2-4-7-13/h5,8-10,13,16-17,20H,1-4,6-7,11-12,18-19H2/t16-,17+/m1/s1.
What are the key properties of (1S,2R)-2,3-diamino-1-[3-(cycloheptylmethoxy)phenyl]propan-1-ol?
(1S,2R)-2,3-diamino-1-[3-(cycloheptylmethoxy)phenyl]propan-1-ol has a molecular weight of 292.42 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2,3-diamino-1-[3-(cycloheptylmethoxy)phenyl]propan-1-ol is sourced from PubChem (CID 130347435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).