N-[[3-(cyclopropylmethoxy)-4-nitrophenyl]methyl]cyclopropanamine

C14H18N2O3 — CID 62114665

IUPACN-[[3-(cyclopropylmethoxy)-4-nitrophenyl]methyl]cyclopropanamine
SMILESO=[N+]([O-])c1ccc(CNC2CC2)cc1OCC1CC1
InChIInChI=1S/C14H18N2O3/c17-16(18)13-6-3-11(8-15-12-4-5-12)7-14(13)19-9-10-1-2-10/h3,6-7,10,12,15H,1-2,4-5,8-9H2
InChIKeyPXRUODBAJSTGJE-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.64
Rot. Bonds7

About N-[[3-(cyclopropylmethoxy)-4-nitrophenyl]methyl]cyclopropanamine

N-[[3-(cyclopropylmethoxy)-4-nitrophenyl]methyl]cyclopropanamine (PubChem CID 62114665) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is N-[[3-(cyclopropylmethoxy)-4-nitrophenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-(cyclopropylmethoxy)-4-nitrophenyl]methyl]cyclopropanamine
PubChem CID62114665
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC NameN-[[3-(cyclopropylmethoxy)-4-nitrophenyl]methyl]cyclopropanamine
SMILESO=[N+]([O-])c1ccc(CNC2CC2)cc1OCC1CC1
InChIInChI=1S/C14H18N2O3/c17-16(18)13-6-3-11(8-15-12-4-5-12)7-14(13)19-9-10-1-2-10/h3,6-7,10,12,15H,1-2,4-5,8-9H2
InChIKeyPXRUODBAJSTGJE-UHFFFAOYSA-N
XLogP2.64
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-nitro-3-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 62115707
1-[3-(cyclopropylmethoxy)-4-nitrophenyl]-N-methylmethanamine
CID 62116913
N-[(4-nitro-3-propoxyphenyl)methyl]cyclopropanamine
CID 55040963
N-[[3-(2-ethylbutoxy)-4-nitrophenyl]methyl]cyclopropanamine
CID 82927303
4-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-1-ol
CID 62114489
N-[[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methyl]cyclopropanamine
CID 62115529
N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]cyclopropanamine
CID 62114663
1-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-2-ol
CID 62116065
N-[[3-(cyclopropylmethoxy)-4-methoxyphenyl]methyl]cyclopropanamine
CID 43560119
2-(cyclopropylmethoxy)-4-methoxy-1-nitrobenzene
CID 140975291
2-(cyclopropylmethoxy)-1-nitro-4-(trifluoromethyl)benzene
CID 167459842
N-[[4-(cyclopentylmethoxy)-3-methoxyphenyl]methyl]cyclopropanamine
CID 61344979

Frequently Asked Questions

What is the IUPAC name of N-[[3-(cyclopropylmethoxy)-4-nitrophenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-(cyclopropylmethoxy)-4-nitrophenyl]methyl]cyclopropanamine (CID 62114665) is N-[[3-(cyclopropylmethoxy)-4-nitrophenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-(cyclopropylmethoxy)-4-nitrophenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-(cyclopropylmethoxy)-4-nitrophenyl]methyl]cyclopropanamine is O=[N+]([O-])c1ccc(CNC2CC2)cc1OCC1CC1.
What is the InChIKey of N-[[3-(cyclopropylmethoxy)-4-nitrophenyl]methyl]cyclopropanamine?
The InChIKey is PXRUODBAJSTGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-16(18)13-6-3-11(8-15-12-4-5-12)7-14(13)19-9-10-1-2-10/h3,6-7,10,12,15H,1-2,4-5,8-9H2.
What are the key properties of N-[[3-(cyclopropylmethoxy)-4-nitrophenyl]methyl]cyclopropanamine?
N-[[3-(cyclopropylmethoxy)-4-nitrophenyl]methyl]cyclopropanamine has a molecular weight of 262.31 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cyclopropylmethoxy)-4-nitrophenyl]methyl]cyclopropanamine is sourced from PubChem (CID 62114665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).