N-[[1-(aminomethyl)cyclopropyl]methyl]-3-iodo-4-nitroaniline

C11H14IN3O2 — CID 112748888

IUPACN-[[1-(aminomethyl)cyclopropyl]methyl]-3-iodo-4-nitroaniline
SMILESNCC1(CNc2ccc([N+](=O)[O-])c(I)c2)CC1
InChIInChI=1S/C11H14IN3O2/c12-9-5-8(1-2-10(9)15(16)17)14-7-11(6-13)3-4-11/h1-2,5,14H,3-4,6-7,13H2
InChIKeyUTSRKNBOOBVHCM-UHFFFAOYSA-N
MW347.16 g/mol
LogP2.35
Rot. Bonds5

About N-[[1-(aminomethyl)cyclopropyl]methyl]-3-iodo-4-nitroaniline

N-[[1-(aminomethyl)cyclopropyl]methyl]-3-iodo-4-nitroaniline (PubChem CID 112748888) has the molecular formula C11H14IN3O2 and a molecular weight of 347.16 g/mol. Its IUPAC name is N-[[1-(aminomethyl)cyclopropyl]methyl]-3-iodo-4-nitroaniline.

Molecular Properties

Compound NameN-[[1-(aminomethyl)cyclopropyl]methyl]-3-iodo-4-nitroaniline
PubChem CID112748888
Molecular FormulaC11H14IN3O2
Molecular Weight347.16 g/mol
Exact Mass347.01
IUPAC NameN-[[1-(aminomethyl)cyclopropyl]methyl]-3-iodo-4-nitroaniline
SMILESNCC1(CNc2ccc([N+](=O)[O-])c(I)c2)CC1
InChIInChI=1S/C11H14IN3O2/c12-9-5-8(1-2-10(9)15(16)17)14-7-11(6-13)3-4-11/h1-2,5,14H,3-4,6-7,13H2
InChIKeyUTSRKNBOOBVHCM-UHFFFAOYSA-N
XLogP2.35
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-N-[(4-methyloxan-4-yl)methyl]-4-nitroaniline
CID 113253052
N-(1-ethylcyclobutyl)-3-iodo-4-nitroaniline
CID 106493354
N-(2,2-difluoroethyl)-3-iodo-4-nitroaniline
CID 103715303
3-iodo-N-(1-methylcyclopropyl)-4-nitroaniline
CID 106493352
2-[1-[(4-methyl-3-nitroanilino)methyl]cyclopropyl]ethanol
CID 114757146
1-N-[(1-methylcyclopentyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749309
3-iodo-4-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 103710833
5-[(1-cyclopropylcyclopropyl)methylamino]-2-nitrobenzonitrile
CID 104844189
2-N-(3-iodo-4-nitrophenyl)-3-methylbutane-1,2-diamine
CID 106493472
3-[(3-iodo-4-nitroanilino)methyl]cyclopentan-1-ol
CID 103269757
[2-[(3-iodo-4-nitroanilino)methyl]cyclopentyl]methanol
CID 106493289
1-(3-iodo-4-nitroanilino)pentan-3-ol
CID 113259160

Frequently Asked Questions

What is the IUPAC name of N-[[1-(aminomethyl)cyclopropyl]methyl]-3-iodo-4-nitroaniline?
The IUPAC name of N-[[1-(aminomethyl)cyclopropyl]methyl]-3-iodo-4-nitroaniline (CID 112748888) is N-[[1-(aminomethyl)cyclopropyl]methyl]-3-iodo-4-nitroaniline.
What is the SMILES notation for N-[[1-(aminomethyl)cyclopropyl]methyl]-3-iodo-4-nitroaniline?
The canonical SMILES for N-[[1-(aminomethyl)cyclopropyl]methyl]-3-iodo-4-nitroaniline is NCC1(CNc2ccc([N+](=O)[O-])c(I)c2)CC1.
What is the InChIKey of N-[[1-(aminomethyl)cyclopropyl]methyl]-3-iodo-4-nitroaniline?
The InChIKey is UTSRKNBOOBVHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14IN3O2/c12-9-5-8(1-2-10(9)15(16)17)14-7-11(6-13)3-4-11/h1-2,5,14H,3-4,6-7,13H2.
What are the key properties of N-[[1-(aminomethyl)cyclopropyl]methyl]-3-iodo-4-nitroaniline?
N-[[1-(aminomethyl)cyclopropyl]methyl]-3-iodo-4-nitroaniline has a molecular weight of 347.16 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(aminomethyl)cyclopropyl]methyl]-3-iodo-4-nitroaniline is sourced from PubChem (CID 112748888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).