(2S)-1-(diheptylamino)-3-(1,2,3,4-tetrahydrophenanthren-9-yl)propan-2-ol

C31H49NO — CID 98129669

IUPAC(2S)-1-(diheptylamino)-3-(1,2,3,4-tetrahydrophenanthren-9-yl)propan-2-ol
SMILESCCCCCCCN(CCCCCCC)C[C@@H](O)Cc1cc2c(c3ccccc13)CCCC2
InChIInChI=1S/C31H49NO/c1-3-5-7-9-15-21-32(22-16-10-8-6-4-2)25-28(33)24-27-23-26-17-11-12-18-29(26)31-20-14-13-19-30(27)31/h13-14,19-20,23,28,33H,3-12,15-18,21-22,24-25H2,1-2H3/t28-/m0/s1
InChIKeyOORJLRQDUGODDN-NDEPHWFRSA-N
MW451.74 g/mol
LogP7.86
Rot. Bonds16

About (2S)-1-(diheptylamino)-3-(1,2,3,4-tetrahydrophenanthren-9-yl)propan-2-ol

(2S)-1-(diheptylamino)-3-(1,2,3,4-tetrahydrophenanthren-9-yl)propan-2-ol (PubChem CID 98129669) has the molecular formula C31H49NO and a molecular weight of 451.74 g/mol. Its IUPAC name is (2S)-1-(diheptylamino)-3-(1,2,3,4-tetrahydrophenanthren-9-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(diheptylamino)-3-(1,2,3,4-tetrahydrophenanthren-9-yl)propan-2-ol
PubChem CID98129669
Molecular FormulaC31H49NO
Molecular Weight451.74 g/mol
Exact Mass451.38
IUPAC Name(2S)-1-(diheptylamino)-3-(1,2,3,4-tetrahydrophenanthren-9-yl)propan-2-ol
SMILESCCCCCCCN(CCCCCCC)C[C@@H](O)Cc1cc2c(c3ccccc13)CCCC2
InChIInChI=1S/C31H49NO/c1-3-5-7-9-15-21-32(22-16-10-8-6-4-2)25-28(33)24-27-23-26-17-11-12-18-29(26)31-20-14-13-19-30(27)31/h13-14,19-20,23,28,33H,3-12,15-18,21-22,24-25H2,1-2H3/t28-/m0/s1
InChIKeyOORJLRQDUGODDN-NDEPHWFRSA-N
XLogP7.86
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.74
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(diheptylamino)-3-(1,2,3,4-tetrahydrophenanthren-9-yl)propan-2-ol?
The IUPAC name of (2S)-1-(diheptylamino)-3-(1,2,3,4-tetrahydrophenanthren-9-yl)propan-2-ol (CID 98129669) is (2S)-1-(diheptylamino)-3-(1,2,3,4-tetrahydrophenanthren-9-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(diheptylamino)-3-(1,2,3,4-tetrahydrophenanthren-9-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(diheptylamino)-3-(1,2,3,4-tetrahydrophenanthren-9-yl)propan-2-ol is CCCCCCCN(CCCCCCC)C[C@@H](O)Cc1cc2c(c3ccccc13)CCCC2.
What is the InChIKey of (2S)-1-(diheptylamino)-3-(1,2,3,4-tetrahydrophenanthren-9-yl)propan-2-ol?
The InChIKey is OORJLRQDUGODDN-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H49NO/c1-3-5-7-9-15-21-32(22-16-10-8-6-4-2)25-28(33)24-27-23-26-17-11-12-18-29(26)31-20-14-13-19-30(27)31/h13-14,19-20,23,28,33H,3-12,15-18,21-22,24-25H2,1-2H3/t28-/m0/s1.
What are the key properties of (2S)-1-(diheptylamino)-3-(1,2,3,4-tetrahydrophenanthren-9-yl)propan-2-ol?
(2S)-1-(diheptylamino)-3-(1,2,3,4-tetrahydrophenanthren-9-yl)propan-2-ol has a molecular weight of 451.74 g/mol, XLogP of 7.86, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(diheptylamino)-3-(1,2,3,4-tetrahydrophenanthren-9-yl)propan-2-ol is sourced from PubChem (CID 98129669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).