N-[(3S)-hex-1-en-3-yl]-2-iodoaniline

C12H16IN — CID 56925727

IUPACN-[(3S)-hex-1-en-3-yl]-2-iodoaniline
SMILESC=C[C@H](CCC)Nc1ccccc1I
InChIInChI=1S/C12H16IN/c1-3-7-10(4-2)14-12-9-6-5-8-11(12)13/h4-6,8-10,14H,2-3,7H2,1H3/t10-/m1/s1
InChIKeyWYNFQKWAXVROLW-SNVBAGLBSA-N
MW301.17 g/mol
LogP4.06
Rot. Bonds5

About N-[(3S)-hex-1-en-3-yl]-2-iodoaniline

N-[(3S)-hex-1-en-3-yl]-2-iodoaniline (PubChem CID 56925727) has the molecular formula C12H16IN and a molecular weight of 301.17 g/mol. Its IUPAC name is N-[(3S)-hex-1-en-3-yl]-2-iodoaniline.

Molecular Properties

Compound NameN-[(3S)-hex-1-en-3-yl]-2-iodoaniline
PubChem CID56925727
Molecular FormulaC12H16IN
Molecular Weight301.17 g/mol
Exact Mass301.03
IUPAC NameN-[(3S)-hex-1-en-3-yl]-2-iodoaniline
SMILESC=C[C@H](CCC)Nc1ccccc1I
InChIInChI=1S/C12H16IN/c1-3-7-10(4-2)14-12-9-6-5-8-11(12)13/h4-6,8-10,14H,2-3,7H2,1H3/t10-/m1/s1
InChIKeyWYNFQKWAXVROLW-SNVBAGLBSA-N
XLogP4.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-hex-1-en-3-yl]-2-iodoaniline?
The IUPAC name of N-[(3S)-hex-1-en-3-yl]-2-iodoaniline (CID 56925727) is N-[(3S)-hex-1-en-3-yl]-2-iodoaniline.
What is the SMILES notation for N-[(3S)-hex-1-en-3-yl]-2-iodoaniline?
The canonical SMILES for N-[(3S)-hex-1-en-3-yl]-2-iodoaniline is C=C[C@H](CCC)Nc1ccccc1I.
What is the InChIKey of N-[(3S)-hex-1-en-3-yl]-2-iodoaniline?
The InChIKey is WYNFQKWAXVROLW-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16IN/c1-3-7-10(4-2)14-12-9-6-5-8-11(12)13/h4-6,8-10,14H,2-3,7H2,1H3/t10-/m1/s1.
What are the key properties of N-[(3S)-hex-1-en-3-yl]-2-iodoaniline?
N-[(3S)-hex-1-en-3-yl]-2-iodoaniline has a molecular weight of 301.17 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-hex-1-en-3-yl]-2-iodoaniline is sourced from PubChem (CID 56925727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).