carbamic acid;3-iodo-2-prop-1-ynylhexan-1-amine

C11H22IN3O4 — CID 174443718

IUPACcarbamic acid;3-iodo-2-prop-1-ynylhexan-1-amine
SMILESCC#CC(CN)C(I)CCC.NC(=O)O.NC(=O)O
InChIInChI=1S/C9H16IN.2CH3NO2/c1-3-5-8(7-11)9(10)6-4-2;2*2-1(3)4/h8-9H,4,6-7,11H2,1-2H3;2*2H2,(H,3,4)
InChIKeyADZJGXMOLYQEPP-UHFFFAOYSA-N
MW387.22 g/mol
LogP1.43
Rot. Bonds4

About carbamic acid;3-iodo-2-prop-1-ynylhexan-1-amine

carbamic acid;3-iodo-2-prop-1-ynylhexan-1-amine (PubChem CID 174443718) has the molecular formula C11H22IN3O4 and a molecular weight of 387.22 g/mol. Its IUPAC name is carbamic acid;3-iodo-2-prop-1-ynylhexan-1-amine.

Molecular Properties

Compound Namecarbamic acid;3-iodo-2-prop-1-ynylhexan-1-amine
PubChem CID174443718
Molecular FormulaC11H22IN3O4
Molecular Weight387.22 g/mol
Exact Mass387.07
IUPAC Namecarbamic acid;3-iodo-2-prop-1-ynylhexan-1-amine
SMILESCC#CC(CN)C(I)CCC.NC(=O)O.NC(=O)O
InChIInChI=1S/C9H16IN.2CH3NO2/c1-3-5-8(7-11)9(10)6-4-2;2*2-1(3)4/h8-9H,4,6-7,11H2,1-2H3;2*2H2,(H,3,4)
InChIKeyADZJGXMOLYQEPP-UHFFFAOYSA-N
XLogP1.43
TPSA152.66 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-iodohept-2-yn-4-yl carbamate
CID 175439603
(2S)-3-(aminomethyl)-2-methylhexanoic acid
CID 54232273
4-iodoheptan-3-ol
CID 139645711
2-(1-iodoethyl)pentan-1-amine
CID 86037084
(2-ethyl-1-iodopentyl) carbamate
CID 87165427
3-iodoheptan-4-yl carbamate
CID 87824448
CID 175070344
CID 175070344
3-(aminomethyl)heptan-4-ol
CID 54499673
3-iodohexanoic acid
CID 18000330
2-aminoacetic acid;4-methylheptane
CID 143106228
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]pentanoic acid
CID 83041982
4-(aminomethyl)hept-1-yn-3-one
CID 116574541

Frequently Asked Questions

What is the IUPAC name of carbamic acid;3-iodo-2-prop-1-ynylhexan-1-amine?
The IUPAC name of carbamic acid;3-iodo-2-prop-1-ynylhexan-1-amine (CID 174443718) is carbamic acid;3-iodo-2-prop-1-ynylhexan-1-amine.
What is the SMILES notation for carbamic acid;3-iodo-2-prop-1-ynylhexan-1-amine?
The canonical SMILES for carbamic acid;3-iodo-2-prop-1-ynylhexan-1-amine is CC#CC(CN)C(I)CCC.NC(=O)O.NC(=O)O.
What is the InChIKey of carbamic acid;3-iodo-2-prop-1-ynylhexan-1-amine?
The InChIKey is ADZJGXMOLYQEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16IN.2CH3NO2/c1-3-5-8(7-11)9(10)6-4-2;2*2-1(3)4/h8-9H,4,6-7,11H2,1-2H3;2*2H2,(H,3,4).
What are the key properties of carbamic acid;3-iodo-2-prop-1-ynylhexan-1-amine?
carbamic acid;3-iodo-2-prop-1-ynylhexan-1-amine has a molecular weight of 387.22 g/mol, XLogP of 1.43, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;3-iodo-2-prop-1-ynylhexan-1-amine is sourced from PubChem (CID 174443718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).