3-[(1S)-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethyl]phenol

C17H21N3O — CID 136581264

IUPAC3-[(1S)-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethyl]phenol
SMILESC[C@H](Nc1ncnc2c1CCCCC2)c1cccc(O)c1
InChIInChI=1S/C17H21N3O/c1-12(13-6-5-7-14(21)10-13)20-17-15-8-3-2-4-9-16(15)18-11-19-17/h5-7,10-12,21H,2-4,8-9H2,1H3,(H,18,19,20)/t12-/m0/s1
InChIKeyWGZJYMCQJUJTOK-LBPRGKRZSA-N
MW283.38 g/mol
LogP3.62
Rot. Bonds3

About 3-[(1S)-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethyl]phenol

3-[(1S)-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethyl]phenol (PubChem CID 136581264) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 3-[(1S)-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethyl]phenol.

Molecular Properties

Compound Name3-[(1S)-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethyl]phenol
PubChem CID136581264
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name3-[(1S)-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethyl]phenol
SMILESC[C@H](Nc1ncnc2c1CCCCC2)c1cccc(O)c1
InChIInChI=1S/C17H21N3O/c1-12(13-6-5-7-14(21)10-13)20-17-15-8-3-2-4-9-16(15)18-11-19-17/h5-7,10-12,21H,2-4,8-9H2,1H3,(H,18,19,20)/t12-/m0/s1
InChIKeyWGZJYMCQJUJTOK-LBPRGKRZSA-N
XLogP3.62
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(1S)-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethyl]phenol with MolForge

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Related Compounds

N-[(1R)-1-pyridin-3-ylethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 94878018
N-[1-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 62831336
3-[1-(5,6,7,8-tetrahydronaphthalen-1-ylamino)ethyl]phenol
CID 43192226
N-(2-phenylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 104591722
N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 115751080
(2S)-2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)propan-1-ol
CID 94878013
N-tert-butyl-2-(5,6,7,8-tetrahydroquinazolin-4-ylamino)propanamide
CID 115701936
2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-3-methylbutanamide
CID 103850263
methyl 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)propanoate
CID 62831506
N-[1-(3,4-diethoxyphenyl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56753060
3-[1-[1-(3-bromophenyl)ethylamino]ethyl]phenol
CID 43673297
3-[1-(2,6-dibromoanilino)ethyl]phenol
CID 107597330

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethyl]phenol?
The IUPAC name of 3-[(1S)-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethyl]phenol (CID 136581264) is 3-[(1S)-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethyl]phenol.
What is the SMILES notation for 3-[(1S)-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethyl]phenol?
The canonical SMILES for 3-[(1S)-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethyl]phenol is C[C@H](Nc1ncnc2c1CCCCC2)c1cccc(O)c1.
What is the InChIKey of 3-[(1S)-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethyl]phenol?
The InChIKey is WGZJYMCQJUJTOK-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N3O/c1-12(13-6-5-7-14(21)10-13)20-17-15-8-3-2-4-9-16(15)18-11-19-17/h5-7,10-12,21H,2-4,8-9H2,1H3,(H,18,19,20)/t12-/m0/s1.
What are the key properties of 3-[(1S)-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethyl]phenol?
3-[(1S)-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethyl]phenol has a molecular weight of 283.38 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethyl]phenol is sourced from PubChem (CID 136581264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).