N-[2-(aminomethyl)cyclohexyl]-4-iodo-N-methyl-2-nitroaniline

C14H20IN3O2 — CID 66081514

IUPACN-[2-(aminomethyl)cyclohexyl]-4-iodo-N-methyl-2-nitroaniline
SMILESCN(c1ccc(I)cc1[N+](=O)[O-])C1CCCCC1CN
InChIInChI=1S/C14H20IN3O2/c1-17(12-5-3-2-4-10(12)9-16)13-7-6-11(15)8-14(13)18(19)20/h6-8,10,12H,2-5,9,16H2,1H3
InChIKeyLNEMIFRQDPQRDH-UHFFFAOYSA-N
MW389.24 g/mol
LogP3.15
Rot. Bonds4

About N-[2-(aminomethyl)cyclohexyl]-4-iodo-N-methyl-2-nitroaniline

N-[2-(aminomethyl)cyclohexyl]-4-iodo-N-methyl-2-nitroaniline (PubChem CID 66081514) has the molecular formula C14H20IN3O2 and a molecular weight of 389.24 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-4-iodo-N-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-4-iodo-N-methyl-2-nitroaniline
PubChem CID66081514
Molecular FormulaC14H20IN3O2
Molecular Weight389.24 g/mol
Exact Mass389.06
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-4-iodo-N-methyl-2-nitroaniline
SMILESCN(c1ccc(I)cc1[N+](=O)[O-])C1CCCCC1CN
InChIInChI=1S/C14H20IN3O2/c1-17(12-5-3-2-4-10(12)9-16)13-7-6-11(15)8-14(13)18(19)20/h6-8,10,12H,2-5,9,16H2,1H3
InChIKeyLNEMIFRQDPQRDH-UHFFFAOYSA-N
XLogP3.15
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 53.15
H-Bond Donors ≤ 51
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

N-[2-(aminomethyl)cyclopentyl]-3-iodo-N-methyl-4-nitroaniline
CID 106493484
1-N-[2-(aminomethyl)cyclopentyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
CID 106749892
N-[2-(aminomethyl)cyclopentyl]-5-chloro-N,2-dimethyl-4-nitroaniline
CID 115556122
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-iodo-4-nitroaniline
CID 106493485
2-(N-methyl-2,4-dinitroanilino)cyclohexan-1-ol
CID 102636088
N-[2-(aminomethyl)cyclopentyl]-N,6-dimethyl-3-nitropyridin-2-amine
CID 81136340
2-(N-cyclopentyl-4-iodo-2-nitroanilino)acetic acid
CID 66065842
N-[2-(aminomethyl)cyclopentyl]-N,4-dimethyl-5-nitropyridin-2-amine
CID 79176067
2-(N-cyclohexyl-4-iodo-2-nitroanilino)ethanol
CID 66080534
N'-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 114900595
N-[2-(aminomethyl)cyclopentyl]-2,6-dichloro-N-methyl-4-nitroaniline
CID 106891824
2-(4-iodo-N-methyl-2-nitroanilino)ethanol
CID 66081720

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-4-iodo-N-methyl-2-nitroaniline?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-4-iodo-N-methyl-2-nitroaniline (CID 66081514) is N-[2-(aminomethyl)cyclohexyl]-4-iodo-N-methyl-2-nitroaniline.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-4-iodo-N-methyl-2-nitroaniline?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-4-iodo-N-methyl-2-nitroaniline is CN(c1ccc(I)cc1[N+](=O)[O-])C1CCCCC1CN.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-4-iodo-N-methyl-2-nitroaniline?
The InChIKey is LNEMIFRQDPQRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20IN3O2/c1-17(12-5-3-2-4-10(12)9-16)13-7-6-11(15)8-14(13)18(19)20/h6-8,10,12H,2-5,9,16H2,1H3.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-4-iodo-N-methyl-2-nitroaniline?
N-[2-(aminomethyl)cyclohexyl]-4-iodo-N-methyl-2-nitroaniline has a molecular weight of 389.24 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-4-iodo-N-methyl-2-nitroaniline is sourced from PubChem (CID 66081514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).