4-N-[(1R,2S)-2-[4-(pyridin-3-ylmethoxy)phenyl]cyclopropyl]cyclohexane-1,4-diamine

C21H27N3O — CID 71553561

IUPAC4-N-[(1R,2S)-2-[4-(pyridin-3-ylmethoxy)phenyl]cyclopropyl]cyclohexane-1,4-diamine
SMILESNC1CCC(N[C@@H]2C[C@H]2c2ccc(OCc3cccnc3)cc2)CC1
InChIInChI=1S/C21H27N3O/c22-17-5-7-18(8-6-17)24-21-12-20(21)16-3-9-19(10-4-16)25-14-15-2-1-11-23-13-15/h1-4,9-11,13,17-18,20-21,24H,5-8,12,14,22H2/t17?,18?,20-,21+/m0/s1
InChIKeyFUXLXWZVYUFWPI-RRIIRSAJSA-N
MW337.47 g/mol
LogP3.38
Rot. Bonds6

About 4-N-[(1R,2S)-2-[4-(pyridin-3-ylmethoxy)phenyl]cyclopropyl]cyclohexane-1,4-diamine

4-N-[(1R,2S)-2-[4-(pyridin-3-ylmethoxy)phenyl]cyclopropyl]cyclohexane-1,4-diamine (PubChem CID 71553561) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 4-N-[(1R,2S)-2-[4-(pyridin-3-ylmethoxy)phenyl]cyclopropyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[(1R,2S)-2-[4-(pyridin-3-ylmethoxy)phenyl]cyclopropyl]cyclohexane-1,4-diamine
PubChem CID71553561
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name4-N-[(1R,2S)-2-[4-(pyridin-3-ylmethoxy)phenyl]cyclopropyl]cyclohexane-1,4-diamine
SMILESNC1CCC(N[C@@H]2C[C@H]2c2ccc(OCc3cccnc3)cc2)CC1
InChIInChI=1S/C21H27N3O/c22-17-5-7-18(8-6-17)24-21-12-20(21)16-3-9-19(10-4-16)25-14-15-2-1-11-23-13-15/h1-4,9-11,13,17-18,20-21,24H,5-8,12,14,22H2/t17?,18?,20-,21+/m0/s1
InChIKeyFUXLXWZVYUFWPI-RRIIRSAJSA-N
XLogP3.38
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-N-[(1R,2S)-2-[4-(pyridin-3-ylmethoxy)phenyl]cyclopropyl]cyclohexane-1,4-diamine with MolForge

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Related Compounds

4-ethyl-N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexan-1-amine
CID 158438247
3-[[4-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 91147542
N-[2-(4-phenylmethoxyphenyl)cyclopropyl]azetidin-3-amine
CID 78097111
3-N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]-2,3-dihydro-1H-indene-1,3-diamine
CID 90395406
5-[[[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]methyl]pyrimidin-2-amine
CID 56639915
3-(phenoxymethyl)pyridine;hydrochloride
CID 157085776
4-N-[(1S)-2-[4-(4-chlorophenyl)phenyl]cyclopropyl]cyclohexane-1,4-diamine
CID 170087346
2-(4-phenylmethoxyphenyl)-N-(1,2,4-triazin-6-ylmethyl)cyclopropan-1-amine
CID 174895166
2-[[[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]methyl]-1,3-thiazol-5-amine
CID 66714821
trans-(1R,2S)-N-(1,3-oxazol-2-ylmethyl)-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine
CID 174895535
N-[(1R,2S)-2-pyridin-3-ylcyclopropyl]piperidin-4-amine
CID 71522236
3-amino-N-[3-(pyridin-3-ylmethoxy)phenyl]cyclopentane-1-carboxamide
CID 119846154

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R,2S)-2-[4-(pyridin-3-ylmethoxy)phenyl]cyclopropyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[(1R,2S)-2-[4-(pyridin-3-ylmethoxy)phenyl]cyclopropyl]cyclohexane-1,4-diamine (CID 71553561) is 4-N-[(1R,2S)-2-[4-(pyridin-3-ylmethoxy)phenyl]cyclopropyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[(1R,2S)-2-[4-(pyridin-3-ylmethoxy)phenyl]cyclopropyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[(1R,2S)-2-[4-(pyridin-3-ylmethoxy)phenyl]cyclopropyl]cyclohexane-1,4-diamine is NC1CCC(N[C@@H]2C[C@H]2c2ccc(OCc3cccnc3)cc2)CC1.
What is the InChIKey of 4-N-[(1R,2S)-2-[4-(pyridin-3-ylmethoxy)phenyl]cyclopropyl]cyclohexane-1,4-diamine?
The InChIKey is FUXLXWZVYUFWPI-RRIIRSAJSA-N. The full InChI is InChI=1S/C21H27N3O/c22-17-5-7-18(8-6-17)24-21-12-20(21)16-3-9-19(10-4-16)25-14-15-2-1-11-23-13-15/h1-4,9-11,13,17-18,20-21,24H,5-8,12,14,22H2/t17?,18?,20-,21+/m0/s1.
What are the key properties of 4-N-[(1R,2S)-2-[4-(pyridin-3-ylmethoxy)phenyl]cyclopropyl]cyclohexane-1,4-diamine?
4-N-[(1R,2S)-2-[4-(pyridin-3-ylmethoxy)phenyl]cyclopropyl]cyclohexane-1,4-diamine has a molecular weight of 337.47 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1R,2S)-2-[4-(pyridin-3-ylmethoxy)phenyl]cyclopropyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 71553561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).