N-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-phenylcyclopentan-1-amine

C21H25NO2 — CID 946822

IUPACN-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-phenylcyclopentan-1-amine
SMILESC[C@@H](NC1(c2ccccc2)CCCC1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C21H25NO2/c1-16(20-15-23-18-11-5-6-12-19(18)24-20)22-21(13-7-8-14-21)17-9-3-2-4-10-17/h2-6,9-12,16,20,22H,7-8,13-15H2,1H3/t16-,20-/m1/s1
InChIKeyZNSMSWDLNQNJIQ-OXQOHEQNSA-N
MW323.44 g/mol
LogP4.27
Rot. Bonds4

About N-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-phenylcyclopentan-1-amine

N-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-phenylcyclopentan-1-amine (PubChem CID 946822) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is N-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-phenylcyclopentan-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-phenylcyclopentan-1-amine
PubChem CID946822
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC NameN-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-phenylcyclopentan-1-amine
SMILESC[C@@H](NC1(c2ccccc2)CCCC1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C21H25NO2/c1-16(20-15-23-18-11-5-6-12-19(18)24-20)22-21(13-7-8-14-21)17-9-3-2-4-10-17/h2-6,9-12,16,20,22H,7-8,13-15H2,1H3/t16-,20-/m1/s1
InChIKeyZNSMSWDLNQNJIQ-OXQOHEQNSA-N
XLogP4.27
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine
CID 3051001
N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-phenylpropan-1-amine;hydrochloride
CID 44655769
1-phenyl-N-propan-2-ylcyclohexan-1-amine;hydrochloride
CID 53299308
(2S)-1-[[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(propan-2-ylamino)propan-2-ol
CID 124776136
N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonamide
CID 778794
3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 91622126
(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(4-nitrophenyl)methyl]ethanamine
CID 823283
N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]furan-2-carboxamide
CID 878326
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]acetamide
CID 3135715
N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]decanediamide
CID 7564254
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(propan-2-ylamino)propan-1-ol
CID 71633036
bis(1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine);oxalic acid
CID 75365374

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-phenylcyclopentan-1-amine?
The IUPAC name of N-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-phenylcyclopentan-1-amine (CID 946822) is N-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-phenylcyclopentan-1-amine.
What is the SMILES notation for N-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-phenylcyclopentan-1-amine?
The canonical SMILES for N-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-phenylcyclopentan-1-amine is C[C@@H](NC1(c2ccccc2)CCCC1)[C@H]1COc2ccccc2O1.
What is the InChIKey of N-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-phenylcyclopentan-1-amine?
The InChIKey is ZNSMSWDLNQNJIQ-OXQOHEQNSA-N. The full InChI is InChI=1S/C21H25NO2/c1-16(20-15-23-18-11-5-6-12-19(18)24-20)22-21(13-7-8-14-21)17-9-3-2-4-10-17/h2-6,9-12,16,20,22H,7-8,13-15H2,1H3/t16-,20-/m1/s1.
What are the key properties of N-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-phenylcyclopentan-1-amine?
N-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-phenylcyclopentan-1-amine has a molecular weight of 323.44 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-phenylcyclopentan-1-amine is sourced from PubChem (CID 946822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).