(2S,3S)-3-amino-1-[amino(methyl)amino]-4-(6-methylcyclohexa-1,3-dien-1-yl)butan-2-ol

C12H23N3O — CID 144524923

IUPAC(2S,3S)-3-amino-1-[amino(methyl)amino]-4-(6-methylcyclohexa-1,3-dien-1-yl)butan-2-ol
SMILESCC1CC=CC=C1C[C@H](N)[C@@H](O)CN(C)N
InChIInChI=1S/C12H23N3O/c1-9-5-3-4-6-10(9)7-11(13)12(16)8-15(2)14/h3-4,6,9,11-12,16H,5,7-8,13-14H2,1-2H3/t9?,11-,12-/m0/s1
InChIKeyVYFZLKXHBIXKDN-WEBCLNCGSA-N
MW225.34 g/mol
LogP0.39
Rot. Bonds5

About (2S,3S)-3-amino-1-[amino(methyl)amino]-4-(6-methylcyclohexa-1,3-dien-1-yl)butan-2-ol

(2S,3S)-3-amino-1-[amino(methyl)amino]-4-(6-methylcyclohexa-1,3-dien-1-yl)butan-2-ol (PubChem CID 144524923) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is (2S,3S)-3-amino-1-[amino(methyl)amino]-4-(6-methylcyclohexa-1,3-dien-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-amino-1-[amino(methyl)amino]-4-(6-methylcyclohexa-1,3-dien-1-yl)butan-2-ol
PubChem CID144524923
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name(2S,3S)-3-amino-1-[amino(methyl)amino]-4-(6-methylcyclohexa-1,3-dien-1-yl)butan-2-ol
SMILESCC1CC=CC=C1C[C@H](N)[C@@H](O)CN(C)N
InChIInChI=1S/C12H23N3O/c1-9-5-3-4-6-10(9)7-11(13)12(16)8-15(2)14/h3-4,6,9,11-12,16H,5,7-8,13-14H2,1-2H3/t9?,11-,12-/m0/s1
InChIKeyVYFZLKXHBIXKDN-WEBCLNCGSA-N
XLogP0.39
TPSA75.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(6-methylcyclohexa-1,3-dien-1-yl)propan-2-amine
CID 143285714
2-amino-3-(6-methylcyclohexa-1,3-dien-1-yl)propanoic acid
CID 149153499
1-ethyl-6-methylcyclohexa-1,3-diene
CID 91435039
6-methyl-1-propylcyclohexa-1,3-diene
CID 123906774
3-(6-methylcyclohexa-1,3-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid
CID 126747901
4-[(2S)-2-amino-2-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]benzonitrile
CID 118675235
6-methyl-1-propan-2-ylcyclohexa-1,3-diene
CID 22481425
3-ethyl-2-methyl-1-[2-methyl-3-(6-methylcyclohexa-1,3-dien-1-yl)propyl]-4-propylbenzene
CID 155697541
6-methylcyclohexa-1,3-diene-1-carboxamide
CID 55289117
(4R)-3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 143497170
6-chloro-1-(2-methylpropyl)cyclohexa-1,3-diene
CID 166712660
2-ethylcyclohexa-2,4-dien-1-amine
CID 123185856

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-1-[amino(methyl)amino]-4-(6-methylcyclohexa-1,3-dien-1-yl)butan-2-ol?
The IUPAC name of (2S,3S)-3-amino-1-[amino(methyl)amino]-4-(6-methylcyclohexa-1,3-dien-1-yl)butan-2-ol (CID 144524923) is (2S,3S)-3-amino-1-[amino(methyl)amino]-4-(6-methylcyclohexa-1,3-dien-1-yl)butan-2-ol.
What is the SMILES notation for (2S,3S)-3-amino-1-[amino(methyl)amino]-4-(6-methylcyclohexa-1,3-dien-1-yl)butan-2-ol?
The canonical SMILES for (2S,3S)-3-amino-1-[amino(methyl)amino]-4-(6-methylcyclohexa-1,3-dien-1-yl)butan-2-ol is CC1CC=CC=C1C[C@H](N)[C@@H](O)CN(C)N.
What is the InChIKey of (2S,3S)-3-amino-1-[amino(methyl)amino]-4-(6-methylcyclohexa-1,3-dien-1-yl)butan-2-ol?
The InChIKey is VYFZLKXHBIXKDN-WEBCLNCGSA-N. The full InChI is InChI=1S/C12H23N3O/c1-9-5-3-4-6-10(9)7-11(13)12(16)8-15(2)14/h3-4,6,9,11-12,16H,5,7-8,13-14H2,1-2H3/t9?,11-,12-/m0/s1.
What are the key properties of (2S,3S)-3-amino-1-[amino(methyl)amino]-4-(6-methylcyclohexa-1,3-dien-1-yl)butan-2-ol?
(2S,3S)-3-amino-1-[amino(methyl)amino]-4-(6-methylcyclohexa-1,3-dien-1-yl)butan-2-ol has a molecular weight of 225.34 g/mol, XLogP of 0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-1-[amino(methyl)amino]-4-(6-methylcyclohexa-1,3-dien-1-yl)butan-2-ol is sourced from PubChem (CID 144524923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).